3-chloro-5-[2-chloro-5-[[4-chloro-5-(4-pyridyl)-1H-pyrazol-3-yl]methoxy]phenoxy]benzonitrile | 1242769-70-5

• 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: 3-chloro-5-[2-chloro-5-[[4-chloro-5-(4-pyridyl)-1H-pyrazol-3-yl]methoxy]phenoxy]benzonitrile
• 英文别名: 3-chloro-5-[2-chloro-5-[(4-chloro-3-pyridin-4-yl-1H-pyrazol-5-yl)methoxy]phenoxy]benzonitrile
• CAS: 1242769-70-5
• 化学式: C₂₂H₁₃Cl₃N₄O₂
• 分子量: 471.73
• InChiKey: RURQSSZVFHRLEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  83.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 3-chloro-5-[2-chloro-5-[[4-chloro-5-(4-pyridyl)-1H-pyrazol-3-yl]methoxy]phenoxy]benzonitrile
  参考文献：
  名称：

  Biaryl ethers as potent allosteric inhibitors of reverse transcriptase and its key mutant viruses: Aryl substituted pyrazole as a surrogate for the pyrazolopyridine motif

  摘要：

  Biaryl ethers were recently reported as potent NNRTIs. Herein, we disclose a detailed effort to modify the previously reported compound 1. We have designed and synthesized a series of novel pyrazole derivatives as a surrogate for pyrazolopyridine motif that were potent inhibitors of HIV-1 RT with nanomolar intrinsic activity on the WT and key mutant enzymes and potent antiviral activity in infected cells. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.083