Ethyl 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate | 1306074-10-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Ethyl 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
• CAS: 1306074-10-1
• 化学式: C₁₅H₁₇ClN₂O₂
• 分子量: 292.765
• InChiKey: KMJKHIPFUBEQLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate 、 2-氯-4-氟苄胺 在 水 、 lithium hydroxide 、 N-乙基吗啉 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of a series of (1H-pyrazol-4-yl)acetamide antagonists of the P2X7 receptor

  摘要：

  High-throughput screening identified compound 1 as a potent P2X(7) receptor antagonist suitable for lead optimisation. Structure-activity relationships (SAR) of a series of (1H-pyrazol-4-yl)acetamides were investigated and compound 32 was identified as a potent P2X(7) antagonist with enhanced potency and favourable physicochemical and pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.096

文献信息

• Synthesis and structure–activity relationships of a series of (1H-pyrazol-4-yl)acetamide antagonists of the P2X7 receptor
  作者：Laura J. Chambers、Alexander J. Stevens、Andrew P. Moses、Anton D. Michel、Daryl S. Walter、David J. Davies、David G. Livermore、Elena Fonfria、Emmanuel H. Demont、Mythily Vimal、Pam J. Theobald、Paul J. Beswick、Robert J. Gleave、Shilina A. Roman、Stefan Senger

  DOI：10.1016/j.bmcl.2010.03.096

  日期：2010.5

  High-throughput screening identified compound 1 as a potent P2X(7) receptor antagonist suitable for lead optimisation. Structure-activity relationships (SAR) of a series of (1H-pyrazol-4-yl)acetamides were investigated and compound 32 was identified as a potent P2X(7) antagonist with enhanced potency and favourable physicochemical and pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.