4'-[1-(4-Methoxy-phenyl)-4-methyl-7-oxo-3-trifluoromethyl-1,7-dihydro-pyrazolo[3,4-d]pyridazin-6-yl]-biphenyl-2-sulfonic acid tert-butylamide | 903876-81-3

• 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: 4'-[1-(4-Methoxy-phenyl)-4-methyl-7-oxo-3-trifluoromethyl-1,7-dihydro-pyrazolo[3,4-d]pyridazin-6-yl]-biphenyl-2-sulfonic acid tert-butylamide
• CAS: 903876-81-3
• 化学式: C₃₀H₂₈F₃N₅O₄S
• 分子量: 611.645
• InChiKey: NIFRFESQLWXDEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.65
• 重原子数：
  43.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  108.11
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  4'-[1-(4-Methoxy-phenyl)-4-methyl-7-oxo-3-trifluoromethyl-1,7-dihydro-pyrazolo[3,4-d]pyridazin-6-yl]-biphenyl-2-sulfonic acid tert-butylamide 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以60%的产率得到2-{4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]phenyl}benzene-1-sulfonamide
  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：

  乙酰丙酮酸乙酯 在 四(三苯基膦)钯 、 sodium ethanolate 、 sodium carbonate 作用下， 以 乙醇 、 苯 为溶剂， 生成 4'-[1-(4-Methoxy-phenyl)-4-methyl-7-oxo-3-trifluoromethyl-1,7-dihydro-pyrazolo[3,4-d]pyridazin-6-yl]-biphenyl-2-sulfonic acid tert-butylamide
  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