(E)-N-methyl-N-(3-(1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)ethyl)phenyl)acetamide | 1262898-74-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-N-methyl-N-(3-(1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)ethyl)phenyl)acetamide
• 英文别名: N-methyl-N-[3-[(E)-C-methyl-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide
• CAS: 1262898-74-7
• 化学式: C₁₄H₁₇N₅O
• 分子量: 271.322
• InChiKey: CHOJVWXIULNTTB-LICLKQGHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.84
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  63.38
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Bredereck 试剂 、 (E)-N-methyl-N-(3-(1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)ethyl)phenyl)acetamide 以 四氢呋喃 为溶剂， 反应 4.5h， 以100%的产率得到N-(3-((1E,2E)-3-(dimethylamino)-1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)allyl)phenyl)-N-methylacetamide
  参考文献：
  名称：

  A new and efficient synthetic route for the anxiolytic agent CL285032

  摘要：

  CL285032 is an anxiolytic compound currently under investigation as a possible treatment for canine noise phobia associated anxiety. A robust scale-up and manufacturing process is essential for the development and marketability of the drug. The current synthetic route, although reliable, requires seven steps and has a low overall yield (18%), leaving opportunity for improvement. We are presenting an efficient alternative approach toward the synthesis of CL285032 and the results thereof. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.017
• 作为产物：
  描述：

  N-(3-乙酰基苯基)-n-甲基乙酰胺 、 3-甲基-4H-1,2,4-三唑-4-胺盐酸盐 以 甲苯 为溶剂， 反应 22.0h， 以92%的产率得到(E)-N-methyl-N-(3-(1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)ethyl)phenyl)acetamide
  参考文献：
  名称：

  A new and efficient synthetic route for the anxiolytic agent CL285032

  摘要：

  CL285032 is an anxiolytic compound currently under investigation as a possible treatment for canine noise phobia associated anxiety. A robust scale-up and manufacturing process is essential for the development and marketability of the drug. The current synthetic route, although reliable, requires seven steps and has a low overall yield (18%), leaving opportunity for improvement. We are presenting an efficient alternative approach toward the synthesis of CL285032 and the results thereof. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.017