1-[3-(5-oxo-4,5-Dihydro-1H-1,2,4-triazol-3-yl)phenyl]-6-[2'-(1-pyrrolidinylmethyl)-1,1'-biphenyl-4-yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one | 385425-12-7

• 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: 1-[3-(5-oxo-4,5-Dihydro-1H-1,2,4-triazol-3-yl)phenyl]-6-[2'-(1-pyrrolidinylmethyl)-1,1'-biphenyl-4-yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
• 英文别名: 1-(3-(5-Oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-YL)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one；1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
• CAS: 385425-12-7
• 化学式: C₃₂H₂₈F₃N₇O₂
• 分子量: 599.615
• InChiKey: QNPOXJFBWDKXGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  44
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  94.9
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  四氢吡咯 、 1-[3-(5-oxo-4,5-Dihydro-1H-1,2,4-triazol-3-yl)phenyl]-6-[2'-formyl-1,1'-biphenyl-4-yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c] pyridin-7-one 在 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 生成 1-[3-(5-oxo-4,5-Dihydro-1H-1,2,4-triazol-3-yl)phenyl]-6-[2'-(1-pyrrolidinylmethyl)-1,1'-biphenyl-4-yl]-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

文献信息

• Heteroaryl- phenyl heterobicyclic factor Xa inhibitors
  申请人：——

  公开号：US20020119986A1

  公开（公告）日：2002-08-29

  The present application describes heteroaryl-phenyl heterobicycles and derivatives thereof, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了杂芳基苯基杂双环及其衍生物，或其药用盐形式，可作为凝血因子Xa的抑制剂。
• 1-(HETEROARYL-PHENYL)-CONDENSED PYRAZOL DERIVATIVES AS FACTOR XA INHIBITORS
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP1296982B1

  公开（公告）日：2007-09-19
• US6506771B2
  申请人：——

  公开号：US6506771B2

  公开（公告）日：2003-01-14