2'-thiocarbamoyl-3β-chloro-5α-cholestano[5,7-cd]pyrazoline | 1393541-93-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 2'-thiocarbamoyl-3β-chloro-5α-cholestano[5,7-cd]pyrazoline
• CAS: 1393541-93-9
• 化学式: C₂₈H₄₆ClN₃S
• 分子量: 492.212
• InChiKey: UMCDLYUMFBBCHZ-RJMAJXDFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.36
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  41.62
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  3β-chlorocholest-5-en-7-one 、 氨基硫脲 在 aluminum oxide 作用下， 反应 0.05h， 以78%的产率得到2'-thiocarbamoyl-3β-chloro-5α-cholestano[5,7-cd]pyrazoline
  参考文献：
  名称：

  Microwave assisted synthesis and in silico screening of steroidal pyrazolines

  摘要：

  The present manuscript describes solid-state synthesis of some reported steroidal pyrazolines by a novel eco-friendly route. The synthesized pyrazolines were compared with those obtained from conventional methods in terms of reaction time and overall yield. A substantial enhancement in reaction rate and yield was observed. The antimicrobial activity and the subsequent molecular docking studies of the steroidal pyrazolines have also been carried out. (C) 2012 Mahboob Alam. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.06.037