3-Ethyl-5-methyl 1-(4-fluoro-3-cyano)phenyl-4-aminopyrazole-3,5-dicarboxylate | 280120-04-9

• 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-Ethyl-5-methyl 1-(4-fluoro-3-cyano)phenyl-4-aminopyrazole-3,5-dicarboxylate
• 英文别名: 3-O-ethyl 5-O-methyl 4-amino-1-(3-cyano-4-fluorophenyl)pyrazole-3,5-dicarboxylate
• CAS: 280120-04-9
• 化学式: C₁₅H₁₃FN₄O₄
• 分子量: 332.291
• InChiKey: JKJTZVDDRHSIER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  120
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-Ethyl-5-methyl 1-(4-fluoro-3-cyano)phenyl-4-aminopyrazole-3,5-dicarboxylate 在 4-二甲氨基吡啶 、 lithium hydroxide 、 草酰氯 、 三氟乙酸 、 tin(ll) chloride 、 sodium nitrite 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 生成 1-(3-cyano-4-fluoro-phenyl)-6-(2'-formyloxymethyl-biphenyl-4-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on the 1H-pyrazolo[4,3-alpyrimidin-7(6H)-one bicyclic core and a 4-methoxyphenyl P1 moiety. This manuscript describes 1H-pyrazolo[4,3-dlpyrimidin-7(6H)-one and related bicyclic cores with the 3-aminobenzisoxazole P1 moiety. Many of these compounds are potent, selective, and efficacious inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.002
• 作为产物：
  描述：

  5-氨基-2-氟苯腈 在 盐酸 、 potassium carbonate 、 sodium nitrite 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-Ethyl-5-methyl 1-(4-fluoro-3-cyano)phenyl-4-aminopyrazole-3,5-dicarboxylate
  参考文献：
  名称：

  Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on the 1H-pyrazolo[4,3-alpyrimidin-7(6H)-one bicyclic core and a 4-methoxyphenyl P1 moiety. This manuscript describes 1H-pyrazolo[4,3-dlpyrimidin-7(6H)-one and related bicyclic cores with the 3-aminobenzisoxazole P1 moiety. Many of these compounds are potent, selective, and efficacious inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.002

文献信息

• Nitrogen containing heterobicycles as factor Xa inhibitors
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：US06413980B1

  公开（公告）日：2002-07-02

  The present application describes nitrogen containing heterobicyclics and derivatives thereof, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了含氮杂双环化合物及其衍生物，或其药用盐形式，这些化合物可作为因子Xa的抑制剂。
• [EN] NITROGEN CONTAINING HETEROBICYCLES AS FACTOR XA INHIBITORS<br/>[FR] HETEROBICYCLIQUES CONTENANT DE L'AZOTE UTILISES COMME INHIBITEURS DU FACTEUR XA
  申请人：DU PONT PHARM CO

  公开号：WO2000039131A1

  公开（公告）日：2000-07-06

  The present application describes nitrogen containing heterobicyclics and derivatives thereof, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了含氮杂双环及其衍生物，或其药学上可接受的盐形式，它们可用作因子Xa的抑制剂。
• NITROGEN CONTAINING HETEROBICYCLES AS FACTOR XA INHIBITORS
  申请人：Du Pont Pharmaceuticals Company

  公开号：EP1140941A1

  公开（公告）日：2001-10-10
• US6413980B1
  申请人：——

  公开号：US6413980B1

  公开（公告）日：2002-07-02
• US6858616B2
  申请人：——

  公开号：US6858616B2

  公开（公告）日：2005-02-22