(+/-)-methyl 4-allyl-1-(2-fluoro-5-trifluoromethylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate | 895536-69-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: (+/-)-methyl 4-allyl-1-(2-fluoro-5-trifluoromethylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
• 英文别名: methyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-5-carboxylate
• CAS: 895536-69-3
• 化学式: C₂₁H₁₈F₄N₂O₂
• 分子量: 406.38
• InChiKey: GVTVRUIHTSUSOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (+/-)-methyl 4-allyl-1-(2-fluoro-5-trifluoromethylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-5-carboxylic acid
  参考文献：
  名称：

  Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP

  摘要：

  Inspired by previous efforts in the pyrazolobenzoxazine class of KSP inhibitors, the design and synthesis of 1,4-diaryl-4,5-dihydropyrazole inhibitors of KSP are described. Crystallographic evidence of binding mode and in vivo potency data is also highlighted. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.074
• 作为产物：
  描述：

  、 3-溴丙烯 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 (+/-)-methyl 4-allyl-1-(2-fluoro-5-trifluoromethylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP

  摘要：

  Inspired by previous efforts in the pyrazolobenzoxazine class of KSP inhibitors, the design and synthesis of 1,4-diaryl-4,5-dihydropyrazole inhibitors of KSP are described. Crystallographic evidence of binding mode and in vivo potency data is also highlighted. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.074