| 1571075-00-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1571075-00-7
• 化学式: C₁₇H₁₅N₅O₃
• 分子量: 337.338
• InChiKey: QPEIJIADWRCACY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.11
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  116.08
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-butyl-1-chloroimidazo[1,5-a]pyridine-7-carboxylic acid 、 在 三氯氧磷 作用下， 以35%的产率得到2-(3-butyl-1-chloroimidazo[1,5-a]pyridin-7-yl)-5-(1-(4-nitrobenzyl)-3-phenyl-1H-pyrazol-5-yl)-1,3,4-oxadiazole
  参考文献：
  名称：

  The synthesis, characterization and optical properties of novel 5-(3-aryl-1H-pyrazol-5-yl)-2-(3-butyl-1-chloroimidazo[1,5-a]pyridin-7-yl)-1,3,4-oxadiazole

  摘要：

  A series of novel 5-(3-aryl-1H-pyrazol-5-yl)-2-(3-butyl-1-chloroimidazo[1,5-a]- pyridin-7-yl)-1,3,4-oxadiazole derivatives has been synthesized from 3-butyl-1-chloroimidazo[1,5-a]pyridine-7-carboxylic acid and ethyl 3-aryl-1H-pyrazole-5-carboxylate. The compounds were characterized using IR, H-1 NMR, HRMS and UV vis absorption. The fluorescence spectral characteristics of the compounds in dichloromethane were investigated. The results showed that absorption lambda(max) and emission lambda(max) was less correlated with substituent groups on N-1 position of pyrazole moiety and para position of benzene moiety. The calculated molecular orbital correlates well with their absorption. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.12.016
• 作为产物：
  描述：

  1-(4-nitrobenzyl)-3-phenyl-1H-pyrazole-5-carboxylic acid ethyl ester 在 肼 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  The synthesis, characterization and optical properties of novel 5-(3-aryl-1H-pyrazol-5-yl)-2-(3-butyl-1-chloroimidazo[1,5-a]pyridin-7-yl)-1,3,4-oxadiazole

  摘要：

  A series of novel 5-(3-aryl-1H-pyrazol-5-yl)-2-(3-butyl-1-chloroimidazo[1,5-a]- pyridin-7-yl)-1,3,4-oxadiazole derivatives has been synthesized from 3-butyl-1-chloroimidazo[1,5-a]pyridine-7-carboxylic acid and ethyl 3-aryl-1H-pyrazole-5-carboxylate. The compounds were characterized using IR, H-1 NMR, HRMS and UV vis absorption. The fluorescence spectral characteristics of the compounds in dichloromethane were investigated. The results showed that absorption lambda(max) and emission lambda(max) was less correlated with substituent groups on N-1 position of pyrazole moiety and para position of benzene moiety. The calculated molecular orbital correlates well with their absorption. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.12.016