Diethyl 1-(4-methyl-2-nitrophenyl)triazole-4,5-dicarboxylate | 206976-22-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Diethyl 1-(4-methyl-2-nitrophenyl)triazole-4,5-dicarboxylate
• CAS: 206976-22-9
• 化学式: C₁₅H₁₆N₄O₆
• 分子量: 348.315
• InChiKey: XTVMSAUJWPDCLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  129
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Diethyl 1-(4-methyl-2-nitrophenyl)triazole-4,5-dicarboxylate 在 palladium on activated charcoal 氢气 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 Ethyl 5,7-dimethyl-4-oxotriazolo[1,5-a]quinoxaline-3-carboxylate
  参考文献：
  名称：

  1,2,3-Triazolo[1,5-a]quinoxalines: synthesis and binding to benzodiazepine and adenosine receptors

  摘要：

  This paper reports the synthesis and binding assays toward benzodiazepine and adenosine A(1) and A(2A) receptors of new 1,2,3-triazolo[1,5-a]quinoxalin-4-one derivatives. The prepared compounds show good affinity toward the benzodiazepine receptor (K-i 53-314 nM); the GABA ratio values suggest an inverse agonist activity for the N(5) unsubstituted compounds 6b-d and an agonist activity for the N(5) methylated compounds 7a-c. Some derivatives of both series show good affinity (Ki < 100 nM) and selectivity toward the adenosine A(1) receptorial subtype. (C) Elsevier, Paris.

  DOI：

  10.1016/s0223-5234(98)80036-6
• 作为产物：
  描述：

  1-叠氮基-4-甲基-2-硝基苯 在 sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate 作用下， 以 乙醇 为溶剂， 反应 22.0h， 以32%的产率得到Diethyl 1-(4-methyl-2-nitrophenyl)triazole-4,5-dicarboxylate
  参考文献：
  名称：

  1,2,3-Triazolo[1,5-a]quinoxalines: synthesis and binding to benzodiazepine and adenosine receptors

  摘要：

  This paper reports the synthesis and binding assays toward benzodiazepine and adenosine A(1) and A(2A) receptors of new 1,2,3-triazolo[1,5-a]quinoxalin-4-one derivatives. The prepared compounds show good affinity toward the benzodiazepine receptor (K-i 53-314 nM); the GABA ratio values suggest an inverse agonist activity for the N(5) unsubstituted compounds 6b-d and an agonist activity for the N(5) methylated compounds 7a-c. Some derivatives of both series show good affinity (Ki < 100 nM) and selectivity toward the adenosine A(1) receptorial subtype. (C) Elsevier, Paris.

  DOI：

  10.1016/s0223-5234(98)80036-6