| 1392125-45-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• CAS: 1392125-45-9
• 化学式: C₁₃H₁₃N₅O
• 分子量: 255.279
• InChiKey: KDQYAXDMZGZQSF-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  75.69
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  以215 mg的产率得到(S)-12-methyl-12,13-dihydro-[1,2,3]triazolo[1',5':5,6][1,2,5]triazepino[1,2-a]indazol-10(4H)-one
  参考文献：
  名称：

  A One-Pot–Three-Step Route to Triazolotriazepinoindazolones from Oxazolino-2H-indazoles

  摘要：

  A one-pot-three-step method has been developed for the conversion of oxazolino-2H-indazoles into triazolotriazepinoindazolones with three points of diversity. Step one of this process involves a propargyl bromide-initiated ring opening of the oxazolino-2H-indazole (available by the Davis-Beirut reaction) to give an N-1-(propargyl)-N-2-(2-bromoethyl)-disubstituted indazoione, which then undergoes -CH2Br -> -CH2N3 displacement (step two) followed by an uncatalyzed intramolecular azide-alkyne 1,3-dipolar cycloaddition (step three) to form the target heterocycle. Employing 7-bromooxazolino-2H-Indazole allows for further diversification through, for example, palladium-catalyzed coupling chemistry, as reported here.

  DOI：

  10.1021/ol3015804
• 作为产物：
  描述：

  (S)-3-methyl-2,3-dihydrooxazolo[3,2-b]indazole 在 sodium azide 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  A One-Pot–Three-Step Route to Triazolotriazepinoindazolones from Oxazolino-2H-indazoles

  摘要：

  A one-pot-three-step method has been developed for the conversion of oxazolino-2H-indazoles into triazolotriazepinoindazolones with three points of diversity. Step one of this process involves a propargyl bromide-initiated ring opening of the oxazolino-2H-indazole (available by the Davis-Beirut reaction) to give an N-1-(propargyl)-N-2-(2-bromoethyl)-disubstituted indazoione, which then undergoes -CH2Br -> -CH2N3 displacement (step two) followed by an uncatalyzed intramolecular azide-alkyne 1,3-dipolar cycloaddition (step three) to form the target heterocycle. Employing 7-bromooxazolino-2H-Indazole allows for further diversification through, for example, palladium-catalyzed coupling chemistry, as reported here.

  DOI：

  10.1021/ol3015804