1-(3,5-二氯苯基)-5-丙基-1H-吡唑-4-羰酰氯 | 306936-64-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(3,5-二氯苯基)-5-丙基-1H-吡唑-4-羰酰氯
• 英文名称: 1-(3,5-Dichloro-phenyl)-5-propyl-1H-pyrazole-4-carbonyl chloride
• 英文别名: 1-(3,5-Dichlorophenyl)-5-Propyl-1H-Pyrazole-4-Carbonyl Chloride；1-(3,5-dichlorophenyl)-5-propylpyrazole-4-carbonyl chloride
• CAS: 306936-64-1
• 化学式: C₁₃H₁₁Cl₃N₂O
• 分子量: 317.602
• InChiKey: TZOYLCXIRKLUQO-UHFFFAOYSA-N

物化性质

• 沸点：
  190 °C
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(3,5-二氯苯基)-5-丙基-1H-吡唑-4-羰酰氯 、 在 三苯基膦树脂 作用下， 以 二氯甲烷 为溶剂， 反应 12.08h， 生成
  参考文献：
  名称：

  Design and synthesis of substrate-mimic inhibitors of mycothiol-S-conjugate amidase from Mycobacterium tuberculosis

  摘要：

  The Staudinger reaction between a polymer-supported triphenylphosphine reagent and pseudo-disaccharide azides is successfully applied to synthesize a variety of substrate-mimic mycothiol analogs. Screening of this new group of analogs against the mycobacterial detoxification enzyme mycothiol-S-conjugate amidase (MCA) yielded several modest inhibitors (IC50 values around 50 mu M) and provided additional structure-activity relationships for future optimization of inhibitors of MCA and its homologs. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2006.10.031

文献信息

• Design and synthesis of substrate-mimic inhibitors of mycothiol-S-conjugate amidase from Mycobacterium tuberculosis
  作者：Belhu B. Metaferia、Satyajit Ray、Jeremy A. Smith、Carole A. Bewley

  DOI：10.1016/j.bmcl.2006.10.031

  日期：2007.1

  The Staudinger reaction between a polymer-supported triphenylphosphine reagent and pseudo-disaccharide azides is successfully applied to synthesize a variety of substrate-mimic mycothiol analogs. Screening of this new group of analogs against the mycobacterial detoxification enzyme mycothiol-S-conjugate amidase (MCA) yielded several modest inhibitors (IC50 values around 50 mu M) and provided additional structure-activity relationships for future optimization of inhibitors of MCA and its homologs. (c) 2006 Published by Elsevier Ltd.