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N-（4-乙酰基-3-甲基-1-苯基-1H-吡唑-5-基）-N-甲基-2-（2-甲基-4-氧代-3,4-二氢喹唑啉-3-基）苯甲酰胺

N-(4-Acetyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-N-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide.

作者信息

Meneghetti Fiorella, Maggio Benedetta

机构信息

Department of Pharmaceutical Sciences, University of Milano, via L. Mangiagalli, 25, 20133-Milano, Italy.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Sep 25;69(Pt 10):o1582. doi: 10.1107/S1600536813025683. eCollection 2013.

DOI:10.1107/S1600536813025683
PMID:24098258
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3790439/
Abstract

In the title compound, C29H25N5O3, the dihedral angle between the benzene ring and the pendant quinazoline ring system (r.m.s. deviation = 0.036Å) is 87.60 (17)°. The equivalent angle between the pyrazole ring and the phenyl group is 70.0 (2)°. The dihedral angle between the benzene and pyrazole rings is 30.7 (2)° and overall, the mol-ecular conformation approximates to a Z shape. A short intra-molecular C-H⋯O contact occurs. In the crystal, the mol-ecules are linked by Cπ-H⋯O-type hydrogen bonds and aromatic π-π stacking inter-actions [centroid-centroid distance = 3.860 (3) Å], generating a three-dimensional network.

摘要

在标题化合物C₂₉H₂₅N₅O₃中，苯环与悬挂的喹唑啉环系统之间的二面角（均方根偏差 = 0.036Å）为87.60 (17)°。吡唑环与苯基之间的等效角为70.0 (2)°。苯环与吡唑环之间的二面角为30.7 (2)°，总体而言，分子构象近似为Z形。存在一个短的分子内C—H⋯O接触。在晶体中，分子通过Cπ—H⋯O型氢键和芳香π—π堆积相互作用[质心-质心距离 = 3.860 (3) Å]相连，形成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9203/3790439/bf0d5a881468/e-69-o1582-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9203/3790439/37bfc2c44d34/e-69-o1582-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9203/3790439/bf0d5a881468/e-69-o1582-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9203/3790439/37bfc2c44d34/e-69-o1582-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9203/3790439/bf0d5a881468/e-69-o1582-fig2.jpg

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