5-氨基-N-(4-乙基苯基)-1-(4-甲氧基苯基)-1H-1,2,3-三唑-4-甲酰胺 | 1032226-53-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-氨基-N-(4-乙基苯基)-1-(4-甲氧基苯基)-1H-1,2,3-三唑-4-甲酰胺
• 英文名称: 5-amino-N-(4-ethylphenyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• 英文别名: 5-amino-N-(4-ethylphenyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
• CAS: 1032226-53-1
• 化学式: C₁₈H₁₉N₅O₂
• 分子量: 337.381
• InChiKey: NMHCBGYJIMMWPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  95.1
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-氰基-N-(4-乙基苯基)乙酰胺 、 1-叠氮基-4-甲氧基苯 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以92%的产率得到5-氨基-N-(4-乙基苯基)-1-(4-甲氧基苯基)-1H-1,2,3-三唑-4-甲酰胺
  参考文献：
  名称：

  Synthesis and anticancer activity evaluation of new 1,2,3-triazole-4-carboxamide derivatives

  摘要：

  Anticancer screening of several novel 1,2,3-triazoles has been performed. The 1,2,3-triazole derivatives were synthesized from available starting materials according to the convenient synthetic procedures using a multicomponent reaction which gave a wide access to triazole derivatives production. The synthesized compounds were tested for their anticancer activity in NCI60 cell lines. It was observed that some compounds showed remarkable anticancer activity. Two of them possessed a significant activity on leukemia, melanoma, non-small cell lung, CNS, ovarian, renal, and breast cancer. 5-Amino-1-p-tolyl-1H-[1,2,3]triazole-4-carboxylic acid (2,5-dichloro-phenyl)-amide showed a significant correlation in COMPARE analysis.1,2,3-triazole-4-carboxamide derivatives were synthesized in a simple and convenient synthetic path, their in vitro anticancer activity was examined after the performance of molecular docking.

  DOI：

  10.1007/s00044-013-0841-8

文献信息

• Synthesis and anticancer activity evaluation of new 1,2,3-triazole-4-carboxamide derivatives
  作者：Nazariy Pokhodylo、Olga Shyyka、Vasyl Matiychuk

  DOI：10.1007/s00044-013-0841-8

  日期：2014.5

  Anticancer screening of several novel 1,2,3-triazoles has been performed. The 1,2,3-triazole derivatives were synthesized from available starting materials according to the convenient synthetic procedures using a multicomponent reaction which gave a wide access to triazole derivatives production. The synthesized compounds were tested for their anticancer activity in NCI60 cell lines. It was observed that some compounds showed remarkable anticancer activity. Two of them possessed a significant activity on leukemia, melanoma, non-small cell lung, CNS, ovarian, renal, and breast cancer. 5-Amino-1-p-tolyl-1H-[1,2,3]triazole-4-carboxylic acid (2,5-dichloro-phenyl)-amide showed a significant correlation in COMPARE analysis.1,2,3-triazole-4-carboxamide derivatives were synthesized in a simple and convenient synthetic path, their in vitro anticancer activity was examined after the performance of molecular docking.