5-[6-(4-bromo-phenyl)-7-oxo-3-trifluoromethyl-4,7-dihydro-pyrazolo[4,3-c]pyridazin-1-yl]-2-fluoro-benzonitrile | 913176-85-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-[6-(4-bromo-phenyl)-7-oxo-3-trifluoromethyl-4,7-dihydro-pyrazolo[4,3-c]pyridazin-1-yl]-2-fluoro-benzonitrile
• CAS: 913176-85-9
• 化学式: C₁₉H₈BrF₄N₅O
• 分子量: 478.203
• InChiKey: FYGSSGNQMYWECP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.57
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  87.36
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-[6-(4-bromo-phenyl)-7-oxo-3-trifluoromethyl-4,7-dihydro-pyrazolo[4,3-c]pyridazin-1-yl]-2-fluoro-benzonitrile 在 sodium tetrahydroborate 、 四(三苯基膦)钯 、 乙酰氧肟酸 、 sodium carbonate 、 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 生成
  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-{4-amino-5-[(4-bromo-phenyl)-acetyl]-3-trifluoromethyl-pyrazol-1-yl}-2-fluoro-benzonitrile 在 硫酸 、 sodium nitrite 作用下， 以80%的产率得到5-[6-(4-bromo-phenyl)-7-oxo-3-trifluoromethyl-4,7-dihydro-pyrazolo[4,3-c]pyridazin-1-yl]-2-fluoro-benzonitrile
  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