2-(3,5-dimethylpyrazolyl)-7-(di-n-propylamino)-2H-azepine | 134817-12-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(3,5-dimethylpyrazolyl)-7-(di-n-propylamino)-2H-azepine
• CAS: 134817-12-2
• 化学式: C₁₇H₂₆N₄
• 分子量: 286.42
• InChiKey: ORTPTMHUGYJVSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.65
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  33.42
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1-(2-叠氮苯基)-3,5-二甲基吡唑 在 二苯甲酮 作用下， 以 乙腈 、 苯 为溶剂， 反应 4.5h， 生成 2-(3,5-dimethylpyrazolyl)-7-(di-n-propylamino)-2H-azepine
  参考文献：
  名称：

  Chemistry of nitrenes generated by the photocleavage of both azides and a five-membered heterocycle

  摘要：

  Pyrazolo[1,2-a]benzotriazole and some of its derivatives (2a-c) are photochemically cleaved to form 2-(1-pyrazolyl)phenylnitrenes, which are also obtained through a more conventional path by photodecomposition of the pyrazolylphenyl azides (1a-c). Product studies and laser flash photolysis analysis of nitrenes from both sources show that there is competition between fast intramolecular reclosure to heterocycles 2 and rearrangement to dehydroazepines. The latter species are trapped by nucleophiles, or otherwise slowly rearrange back to the nitrenes (conformational factors affect these processes). The (quite unreactive) triplet nitrenes are identified spectroscopically and possibly are in equilibrium with the previous transients.

  DOI：

  10.1021/ja00018a032