3-methyl-5-pentafluorophenyl-3,4-dihydro-2H-pyrazole-3-carbothioic acid (4-cyano-3-trifluoromethyl-phenyl)-amide | 946160-25-4

• 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: 3-methyl-5-pentafluorophenyl-3,4-dihydro-2H-pyrazole-3-carbothioic acid (4-cyano-3-trifluoromethyl-phenyl)-amide
• 英文别名: N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyrazole-5-carbothioamide
• CAS: 946160-25-4
• 化学式: C₁₉H₁₀F₈N₄S
• 分子量: 478.368
• InChiKey: DMLBXJGNNBJDCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  92.3
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  3-methyl-5-pentafluorophenyl-3,4-dihydro-2H-pyrazole-3-carbothioic acid (4-cyano-3-trifluoromethyl-phenyl)-amide 在 potassium carbonate 作用下， 以 1,4-二氧六环 、 丙酮 为溶剂， 生成 4-(6-amino-3a-methyl-2-pentafluorophenyl-3,3a-dihydro-imidazo[1,5-b]pyrazol-4-ylideneamino)-2-trifluoromethyl-benzonitrile
  参考文献：
  名称：

  Serendipitous discovery of novel imidazolopyrazole scaffold as selective androgen receptor modulators

  摘要：

  A novel imidazolopyrazole derivative has been fortuitously discovered as potent selective androgen receptor modulator with in vivo efficacy. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.035
• 作为产物：
  描述：

  N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺 在 劳森试剂 、 sodium hydride 作用下， 以 甲苯 为溶剂， 生成 3-methyl-5-pentafluorophenyl-3,4-dihydro-2H-pyrazole-3-carbothioic acid (4-cyano-3-trifluoromethyl-phenyl)-amide
  参考文献：
  名称：

  Serendipitous discovery of novel imidazolopyrazole scaffold as selective androgen receptor modulators

  摘要：

  A novel imidazolopyrazole derivative has been fortuitously discovered as potent selective androgen receptor modulator with in vivo efficacy. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.035

文献信息

• NOVEL IMIDAZOLOPYRAZOLE DERIVATIVES USEFUL AS SELECTIVE ANDROGEN RECEPTOR MODULATORS
  申请人：Zhang Xuqing

  公开号：US20070197616A1

  公开（公告）日：2007-08-23

  The present invention is directed to novel imidazolopyrazole derivatives, pharmaceutical compositions containing them and their use in the treatment of disorders and conditions modulated by the androgen receptor.

  本发明涉及新型咪唑吡唑酮衍生物，含有它们的药物组合物以及它们在治疗受雄激素受体调节的疾病和症状中的用途。
• Serendipitous discovery of novel imidazolopyrazole scaffold as selective androgen receptor modulators
  作者：Xuqing Zhang、Xiaojie Li、George F. Allan、Tifanie Sbriscia、Olivia Linton、Scott G. Lundeen、Zhihua Sui

  DOI：10.1016/j.bmcl.2006.10.035

  日期：2007.1

  A novel imidazolopyrazole derivative has been fortuitously discovered as potent selective androgen receptor modulator with in vivo efficacy. (c) 2006 Elsevier Ltd. All rights reserved.