8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine | 1358787-39-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
• 英文别名: 8-(4-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
• CAS: 1358787-39-9
• 化学式: C₁₇H₁₆N₄O
• 分子量: 292.34
• InChiKey: PHHBKNYXGAPFHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  间氯溴苯 、 8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine 在 palladium diacetate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 以99%的产率得到5-(3-chlorophenyl)-8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
  参考文献：
  名称：

  Application of a Sequential Multicomponent Assembly Process/Huisgen Cycloaddition Strategy to the Preparation of Libraries of 1,2,3-Triazole-Fused 1,4-Benzodiazepines

  摘要：

  A strategy featuring a multicomponent assembly process followed by an intramolecular azide-alkyne dipolar (Huisgen) cycloaddition was implemented for the facile synthesis of three different 1,2,3-triazolo-1,4-benzodiazepine scaffolds. A diverse library of 170 compounds derived from these scaffolds was then created through N-functionalizations, palladium catalyzed cross coupling reactions, and several applications of alpha-aminonitrile chemistry.

  DOI：

  10.1021/co2002087
• 作为产物：
  描述：

  2-azido-5-bromobenzaldehyde 在 二(三叔丁基膦)钯 、 三乙酰氧基硼氢化钠 、 caesium carbonate 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 1,2-二氯乙烷 为溶剂， 生成 8-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
  参考文献：
  名称：

  Application of a Sequential Multicomponent Assembly Process/Huisgen Cycloaddition Strategy to the Preparation of Libraries of 1,2,3-Triazole-Fused 1,4-Benzodiazepines

  摘要：

  A strategy featuring a multicomponent assembly process followed by an intramolecular azide-alkyne dipolar (Huisgen) cycloaddition was implemented for the facile synthesis of three different 1,2,3-triazolo-1,4-benzodiazepine scaffolds. A diverse library of 170 compounds derived from these scaffolds was then created through N-functionalizations, palladium catalyzed cross coupling reactions, and several applications of alpha-aminonitrile chemistry.

  DOI：

  10.1021/co2002087