8-Chloro-5-oxido-2-phenylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carbonitrile | 244234-00-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 8-Chloro-5-oxido-2-phenylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carbonitrile
• CAS: 244234-00-2
• 化学式: C₁₆H₈ClN₅O
• 分子量: 321.725
• InChiKey: ARABMIHYSNVTNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  8-Chloro-5-oxido-2-phenylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carbonitrile 在 硫酸 、 sodium nitrite 作用下， 生成 2-Phenyl-3-carboxy-8-chloropyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide
  参考文献：
  名称：

  Benzodiazepine receptor ligands

  摘要：

  A new series of 2- and/or 3-substituted pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides and their 8-chloro derivatives were synthesized, and their benzodiazepine receptor (BZR) affinities were evaluated in vitro in comparison to lead compound 3-ethoxycarbonyl-8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-5-oxide (29) [1,2]. None of the new compounds showed significant affinity for BZR. On the basis of a pharmacophore/receptor model suggested for lead compound 29, some hypotheses to explain the inactivity of new derivatives are discussed. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00044-0
• 作为产物：
  描述：

  2-硝基-5-氯苯基肼 在 sodium hydroxide 、 水 、 溶剂黄146 作用下， 以 乙醇 、 二乙二醇二甲醚 为溶剂， 反应 12.0h， 生成 8-Chloro-5-oxido-2-phenylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carbonitrile
  参考文献：
  名称：

  Benzodiazepine receptor ligands

  摘要：

  A new series of 2- and/or 3-substituted pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides and their 8-chloro derivatives were synthesized, and their benzodiazepine receptor (BZR) affinities were evaluated in vitro in comparison to lead compound 3-ethoxycarbonyl-8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-5-oxide (29) [1,2]. None of the new compounds showed significant affinity for BZR. On the basis of a pharmacophore/receptor model suggested for lead compound 29, some hypotheses to explain the inactivity of new derivatives are discussed. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00044-0