1-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone | 949898-54-8

• 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: 1-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
• CAS: 949898-54-8
• 化学式: C₁₇H₁₈F₃N₃O₃S
• 分子量: 401.409
• InChiKey: JJABJXVMCYLKIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  80.6
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 1-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanol
  参考文献：
  名称：

  Non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex activity: Synthesis and in vitro evaluation

  摘要：

  High-throughput screening has identified l-methyl-3-(trifluoromethyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]-1H-pyrazole-5-carboxamide 16677 as a novel and potent (IC50 = 35-145 nM) inhibitor against multiple primary isolates of diverse measles virus (MV) genotypes currently Circulating worldwide. The synthesis of 16677 and several analogs together with effects on MV replication is described. The most potent analog displays nanomolar inhibition against the MV and a selectivity ratio (CC50/IC50) of ca. 16,500. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.06.084
• 作为产物：
  描述：

  2-甲基-5三氟甲基-2H-吡唑-3-羧酸 在 正丁基锂 、 草酰氯 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
  参考文献：
  名称：

  Non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex activity: Synthesis and in vitro evaluation

  摘要：

  High-throughput screening has identified l-methyl-3-(trifluoromethyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]-1H-pyrazole-5-carboxamide 16677 as a novel and potent (IC50 = 35-145 nM) inhibitor against multiple primary isolates of diverse measles virus (MV) genotypes currently Circulating worldwide. The synthesis of 16677 and several analogs together with effects on MV replication is described. The most potent analog displays nanomolar inhibition against the MV and a selectivity ratio (CC50/IC50) of ca. 16,500. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.06.084

文献信息

• Non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex activity: Synthesis and in vitro evaluation
  作者：Aiming Sun、Nizal Chandrakumar、Jeong-Joong Yoon、Richard K. Plemper、James P. Snyder

  DOI：10.1016/j.bmcl.2007.06.084

  日期：2007.9

  High-throughput screening has identified l-methyl-3-(trifluoromethyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]-1H-pyrazole-5-carboxamide 16677 as a novel and potent (IC50 = 35-145 nM) inhibitor against multiple primary isolates of diverse measles virus (MV) genotypes currently Circulating worldwide. The synthesis of 16677 and several analogs together with effects on MV replication is described. The most potent analog displays nanomolar inhibition against the MV and a selectivity ratio (CC50/IC50) of ca. 16,500. Published by Elsevier Ltd.