| 1078132-18-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1078132-18-9
• 化学式: C₂₅H₂₁ClN₂O₂
• 分子量: 416.907
• InChiKey: IPPRQXADSBRBOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.25
• 重原子数：
  30.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  3-phenyl-1-(4-isopropylphenyl)pyrazol-5(4H)-one 、 4-氯苯甲酰氯 在 calcium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.0h， 生成
  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