2-bromo-3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-3-oxopropanenitrile | 678171-08-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-bromo-3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-3-oxopropanenitrile
• CAS: 678171-08-9
• 化学式: C₁₉H₁₃BrClN₃O₂
• 分子量: 430.688
• InChiKey: OTORSOXJCYFKKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.38
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  73.53
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-bromo-3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-3-oxopropanenitrile 在 肼 作用下， 以 乙醇 为溶剂， 以79%的产率得到5-amino-4-bromo-3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-1H-pyrazole
  参考文献：
  名称：

  Convergent synthesis and antibacterial activity of pyrazole and pyrazoline derivatives of diazepam

  摘要：

  Polysubstituted pyrazoles (5)(a-l), pyrazolines (7)(a-c), (8)(a-c) and pyrazolotriazine (10) derivatives of diazepam were synthesized. The structures of hitherto unknown compounds were established by analytical and spectral methods. Some of these compounds were screened to test their antibacterial activity against gram-positive (B. subtilis) and gram-negative (P. aeruginosa). All compounds showed potent activity against these bacteria. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s0928-0987(03)00162-3
• 作为产物：
  描述：

  7-chloro-3-(ethoxycarbonyl)-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 在 溴 、 sodium hydride 作用下， 以 溶剂黄146 、 苯 为溶剂， 反应 8.17h， 生成 2-bromo-3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-3-oxopropanenitrile
  参考文献：
  名称：

  Convergent synthesis and antibacterial activity of pyrazole and pyrazoline derivatives of diazepam

  摘要：

  Polysubstituted pyrazoles (5)(a-l), pyrazolines (7)(a-c), (8)(a-c) and pyrazolotriazine (10) derivatives of diazepam were synthesized. The structures of hitherto unknown compounds were established by analytical and spectral methods. Some of these compounds were screened to test their antibacterial activity against gram-positive (B. subtilis) and gram-negative (P. aeruginosa). All compounds showed potent activity against these bacteria. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s0928-0987(03)00162-3