4-(4-Chlorobenzoyl)-5-methyl-1-[(4-nitrophenyl)methyl]-2-phenylpyrazol-3-one | 1078132-21-4

• 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: 4-(4-Chlorobenzoyl)-5-methyl-1-[(4-nitrophenyl)methyl]-2-phenylpyrazol-3-one
• CAS: 1078132-21-4
• 化学式: C₂₄H₁₈ClN₃O₄
• 分子量: 447.878
• InChiKey: CLXPUOTZMARZRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  32
• 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：
  86.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (4-chlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanone 、 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60%的产率得到4-(4-Chlorobenzoyl)-5-methyl-1-[(4-nitrophenyl)methyl]-2-phenylpyrazol-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.