3-[2-(Benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanenitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: 3-[2-(Benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanenitrile
• 化学式: C₁₇H₁₄N₆
• 分子量: 302.338
• InChiKey: RYYUEXQJUXZWBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  72.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氯甲基苯并咪唑 在 sodium hydride 、 三乙胺 、 7-甲基-1,5,7-三氮杂二环[4.4.0]癸-5-烯 、 potassium iodide 作用下， 以 二氯甲烷 、 丙酮 、 乙腈 为溶剂， 生成 3-[2-(Benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanenitrile
  参考文献：
  名称：

  Fundamental structure–Activity relationships associated with a new structural class of respiratory syncytial virus inhibitor

  摘要：

  Structure-activity relationships surrounding the dialkylamino side chain of a series of benzotriazole-derived inhibitors of respiratory syncytial virus fusion based on the screening lead 1a were examined. The results indicate that the topology of the side chain is important but the terminus element offers considerable latitude to modulate physical properties. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00383-4

文献信息

• Fundamental structure–Activity relationships associated with a new structural class of respiratory syncytial virus inhibitor
  作者：Kuo-Long Yu、Yi Zhang、Rita L. Civiello、Kathleen F. Kadow、Christopher Cianci、Mark Krystal、Nicholas A. Meanwell

  DOI：10.1016/s0960-894x(03)00383-4

  日期：2003.7

  Structure-activity relationships surrounding the dialkylamino side chain of a series of benzotriazole-derived inhibitors of respiratory syncytial virus fusion based on the screening lead 1a were examined. The results indicate that the topology of the side chain is important but the terminus element offers considerable latitude to modulate physical properties. (C) 2003 Elsevier Science Ltd. All rights reserved.