4-(4-Chlorobenzoyl)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-one | 1078132-22-5

• 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: 4-(4-Chlorobenzoyl)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-one
• CAS: 1078132-22-5
• 化学式: C₂₄H₁₇Cl₂FN₂O₂
• 分子量: 455.316
• InChiKey: FKAGRGBWOYJFMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  40.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-p-chlorobenzoyl-1-p-chlorophenyl-3-methyl-5-pyrazol 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以73%的产率得到4-(4-Chlorobenzoyl)-2-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-one
  参考文献：
  名称：

  Synthesis, biological evaluation and SAR study of novel pyrazole analogues as inhibitors of Mycobacterium tuberculosis

  摘要：

  As a continuation of our previous work that turned toward the identification of antimycobacterial compounds with innovative structures, two series of pyrazole derivatives were synthesized by parallel solution-phase synthesis and were assayed as inhibitors of Mycobacterium tuberculosis (MTB), which is the causative agent of tuberculosis. One of these compounds showed high activity against MTB (MIC = 4 mu g/mL). The newly synthesized pyrazoles were also computationally investigated to analyze their fit properties to the pharmacophoric model for antitubercular compounds previously built by us and to re. ne structure-activity relationship analysis. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.08.016

文献信息

• Synthesis, biological evaluation and SAR study of novel pyrazole analogues as inhibitors of Mycobacterium tuberculosis
  作者：Daniele Castagnolo、Alessandro De Logu、Marco Radi、Beatrice Bechi、Fabrizio Manetti、Matteo Magnani、Sibilla Supino、Rita Meleddu、Lorenza Chisu、Maurizio Botta

  DOI：10.1016/j.bmc.2008.08.016

  日期：2008.9

  As a continuation of our previous work that turned toward the identification of antimycobacterial compounds with innovative structures, two series of pyrazole derivatives were synthesized by parallel solution-phase synthesis and were assayed as inhibitors of Mycobacterium tuberculosis (MTB), which is the causative agent of tuberculosis. One of these compounds showed high activity against MTB (MIC = 4 mu g/mL). The newly synthesized pyrazoles were also computationally investigated to analyze their fit properties to the pharmacophoric model for antitubercular compounds previously built by us and to re. ne structure-activity relationship analysis. (C) 2008 Elsevier Ltd. All rights reserved.