1-methyl-5-(3-methyl-4-nitrobenzoyl)-1,4,5,10-tetrahydropyrazolo[3,4-b][1,5]benzodiazepine | 1209963-09-6

• 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: 1-methyl-5-(3-methyl-4-nitrobenzoyl)-1,4,5,10-tetrahydropyrazolo[3,4-b][1,5]benzodiazepine
• 英文别名: (1-Methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)-(3-methyl-4-nitrophenyl)methanone
• CAS: 1209963-09-6
• 化学式: C₁₉H₁₇N₅O₃
• 分子量: 363.376
• InChiKey: RVWCFKUWXCSRCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  96
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-methyl-5-(3-methyl-4-nitrobenzoyl)-1,4,5,10-tetrahydropyrazolo[3,4-b][1,5]benzodiazepine 在 tin(II) chloride dihdyrate 、 碳酸氢钠 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 以82%的产率得到2-methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]aniline
  参考文献：
  名称：

  Subtlety of the Structure−Affinity and Structure−Efficacy Relationships around a Nonpeptide Oxytocin Receptor Agonist

  摘要：

  Very Few nonpeptide oxytocin agonists have currently been reported, and none of them seem suitable for the in vivo investigation of the oxytocin mediated functions. In all attempt to rationalize the design of better tools, we have systematically studied the structural determinants of the affinity and efficacy of representative ligands of the V-1a, V-2, and OT receptor subtypes. Despite apparently obvious similarity between the ligand structures on one hand, and between the receptor subtypes on the other hand, the binding affinity and the functional activity profiles of truncated and hybrid ligands highlight the subtlety of ligand-receptor interactions for obtaining nonpeptide OT receptor agonists.

  DOI：

  10.1021/jm901084f
• 作为产物：
  描述：

  3-甲基-4-硝基苯甲酰氯 、 1-甲基-1,4,5,10-四氢苯并[B]吡唑并[3,4-E][1,4]二氮杂卓 在 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 以409 mg的产率得到1-methyl-5-(3-methyl-4-nitrobenzoyl)-1,4,5,10-tetrahydropyrazolo[3,4-b][1,5]benzodiazepine
  参考文献：
  名称：

  Subtlety of the Structure−Affinity and Structure−Efficacy Relationships around a Nonpeptide Oxytocin Receptor Agonist

  摘要：

  Very Few nonpeptide oxytocin agonists have currently been reported, and none of them seem suitable for the in vivo investigation of the oxytocin mediated functions. In all attempt to rationalize the design of better tools, we have systematically studied the structural determinants of the affinity and efficacy of representative ligands of the V-1a, V-2, and OT receptor subtypes. Despite apparently obvious similarity between the ligand structures on one hand, and between the receptor subtypes on the other hand, the binding affinity and the functional activity profiles of truncated and hybrid ligands highlight the subtlety of ligand-receptor interactions for obtaining nonpeptide OT receptor agonists.

  DOI：

  10.1021/jm901084f