1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid | 199933-86-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• CAS: 199933-86-3
• 化学式: C₂₅H₂₁FN₂O₂
• 分子量: 400.452
• InChiKey: VOHXSEXRDOSXIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.53
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid 以 四氢呋喃 、 吡啶 、 乙醚 为溶剂， 生成 1-[1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-propan-1-one
  参考文献：
  名称：

  Synthesis and progesterone receptor binding affinity of substituted 1-phenyl-7-benzyl-4,5,6,7-tetrahydro-1-indazoles

  摘要：

  Research directed toward the discovery of non-steroidal ligands for steroid receptors led to the preparation of a series of substituted 1-phenyl-7-benzyltetrahydroindazole-3-carboxaldehydes. Appropriately substituted 3-formyl analogs (4) were found to bind with high affinity to progesterone receptors and showed agonist activity in human T47D cells but were inactive in several in vivo models for progestational activity. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10016-6
• 作为产物：
  描述：

  Ethyl 1-(4-Fluorophenyl)-7-[(1-naphthyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate 在 sodium hydroxide 作用下， 生成 1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
  参考文献：
  名称：

  Synthesis and progesterone receptor binding affinity of substituted 1-phenyl-7-benzyl-4,5,6,7-tetrahydro-1-indazoles

  摘要：

  Research directed toward the discovery of non-steroidal ligands for steroid receptors led to the preparation of a series of substituted 1-phenyl-7-benzyltetrahydroindazole-3-carboxaldehydes. Appropriately substituted 3-formyl analogs (4) were found to bind with high affinity to progesterone receptors and showed agonist activity in human T47D cells but were inactive in several in vivo models for progestational activity. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10016-6