N-(3-((1E,2E)-3-(dimethylamino)-1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)allyl)phenyl)-N-methylacetamide | 1262898-75-8

• 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: N-(3-((1E,2E)-3-(dimethylamino)-1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)allyl)phenyl)-N-methylacetamide
• 英文别名: N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide
• CAS: 1262898-75-8
• 化学式: C₁₇H₂₂N₆O
• 分子量: 326.401
• InChiKey: LBHKJXGNCXPOQK-QZPKHCKVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  66.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-(3-((1E,2E)-3-(dimethylamino)-1-((3-methyl-4H-1,2,4-triazol-4-yl)imino)allyl)phenyl)-N-methylacetamide 在 溶剂黄146 作用下， 反应 20.0h， 以71%的产率得到N-甲基-n-(3-(3-甲基-[1,2,4]噻唑并[4,3-b]吡嗪-6-基)苯基)乙酰胺
  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：

  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

文献信息

• A new and efficient synthetic route for the anxiolytic agent CL285032
  作者：Victor P. Ghidu、Marc A. Ilies、Tom Cullen、Robert Pollet、Magid Abou-Gharbia

  DOI：10.1016/j.bmcl.2010.11.017

  日期：2011.1

  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.