3-Ethyl-5-methyl (1-[4-Methoxyphenyl]-4-amino)pyrazole-3,5-dicarboxylate | 280119-61-1

• 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-Methoxyphenyl]-4-amino)pyrazole-3,5-dicarboxylate
• 英文别名: 3-O-ethyl 5-O-methyl 4-amino-1-(4-methoxyphenyl)pyrazole-3,5-dicarboxylate
• CAS: 280119-61-1
• 化学式: C₁₅H₁₇N₃O₅
• 分子量: 319.317
• InChiKey: MCBXFSCLQOQUDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-Ethyl-5-methyl (1-[4-Methoxyphenyl]-4-amino)pyrazole-3,5-dicarboxylate 在 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， 反应 2.0h， 生成 4-Amino-5-(4-bromo-2-fluoro-phenylcarbamoyl)-1-(4-methoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Preparation of 1-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective and bioavailable inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on a pyrazole core. Modifications of the pyrazole core have provided additional novel, highly potent factor Xa inhibitors. This manuscript will describe the synthesis and biological activity of factor Xa inhibitors containing the 1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one and related bicyclic cores. Many of these compounds are potent, selective, and orally bioavailable inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.044
• 作为产物：
  描述：

  甲氧苯胺 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-Methoxyphenyl]-4-amino)pyrazole-3,5-dicarboxylate
  参考文献：
  名称：

  Preparation of 1-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective and bioavailable inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on a pyrazole core. Modifications of the pyrazole core have provided additional novel, highly potent factor Xa inhibitors. This manuscript will describe the synthesis and biological activity of factor Xa inhibitors containing the 1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one and related bicyclic cores. Many of these compounds are potent, selective, and orally bioavailable inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.044

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。