3-(6-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)phenyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzonitrile | 1217070-64-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(6-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)phenyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzonitrile
• CAS: 1217070-64-8
• 化学式: C₂₆H₂₂F₃N₇O
• 分子量: 505.502
• InChiKey: SOWOLMJIDNASRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  37.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  82.98
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-(6-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)phenyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzonitrile 、 S-(4-叔-丁基苯甲基)[2-(1-甲基丁基)吡啶-3-基]硫代氨基甲酸酯 在 盐酸 、 N-甲基吗啉 作用下， 以 甲醇 、 1,4-二氧六环 为溶剂， 以40%的产率得到6-(4-{2-[(Dimethylamino)methyl]-1H-imidazol-1-yl}phenyl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4, 5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
  参考文献：
  名称：

  Phenyltriazolinones as potent factor Xa inhibitors

  摘要：

  We have discovered that phenyltriazolinone is a novel and potent P-1 moiety for coagulation factor Xa. X-ray structures of the inhibitors with a phenyltriazolinone in the P-1 position revealed that the side chain of Asp189 has reoriented resulting in a novel S-1 binding pocket which is larger in size to accommodate the phenyltriazolinone P-1 substrate. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.011
• 作为产物：
  描述：

  3-[6-(4-iodophenyl)-7-oxo-3-trifluoromethyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-1-yl]benzonitrile 、 2-[(二甲氨基)甲基]咪唑 在 copper(l) iodide 、 1,10-菲罗啉 、 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 12.0h， 以35%的产率得到3-(6-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)phenyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzonitrile
  参考文献：
  名称：

  Phenyltriazolinones as potent factor Xa inhibitors

  摘要：

  We have discovered that phenyltriazolinone is a novel and potent P-1 moiety for coagulation factor Xa. X-ray structures of the inhibitors with a phenyltriazolinone in the P-1 position revealed that the side chain of Asp189 has reoriented resulting in a novel S-1 binding pocket which is larger in size to accommodate the phenyltriazolinone P-1 substrate. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.011