3-(4-bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(4-bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline
• 英文别名: 4-[(3R)-5-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
• 化学式: C₂₃H₂₂BrN₃
• mdl: MFCD00479789
• 分子量: 420.352
• InChiKey: OWOTUAOAYKSJMW-HSZRJFAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  18.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (E)-1-(4-bromophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one 、 苯肼 以 溶剂黄146 为溶剂， 生成 3-(4-bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline
  参考文献：
  名称：

  3-(4-Bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline: X-ray and density functional theory (DFT) studies

  摘要：

  In the crystal structure of the title compound, C23H22BrN3, a strong conjugation of the pyrazoline chromophore with the aromatic rings at positions I and 3 is observed, as well as a significant shift in the synclinal -> synperiplanar direction. The absolute structure was unequivocally determined. In the absence of clasical hydrogen-bond donors, the structure is stabilized by weak C-H center dot center dot center dot pi interactions. This paper also reports the electronic structure of the title compound using NBO (natural bond order) analysis. The contributions of lone pairs to the relevant bonds were revealed.

  DOI：

  10.1107/s0108270107020689