12-Methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene | 1430324-33-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 12-Methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene
• 英文别名: 12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene
• CAS: 1430324-33-6
• 化学式: C₁₉H₁₄N₄
• 分子量: 298.347
• InChiKey: VHJXQYVONIWBFO-UHFFFAOYSA-N

物化性质

• 熔点：
  175-177 °C
• 沸点：
  446.4±45.0 °C(predicted)
• 密度：
  1.35±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  43.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  12-Methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene 、 N,N-二甲基-4-亚硝基苯胺 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 2.0h， 以54%的产率得到(E)-N1,N1-dimethyl-N4-(3-methyl-1-phenylindeno[2,1-e]pyrazolo[3,4-b]pyrazin-5(1H)-ylidene) benzene-1,4-diamine
  参考文献：
  名称：

  First synthesis and biological evaluation of indeno[2,1- e ]pyrazolo[3,4- b ]pyrazin-5-one and related derivatives

  摘要：

  The synthesis of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one was achieved by intramolecular Friedel-Crafts reaction of the acid chloride 3-methyl-1,6-diphenyl-1H-pyrazolo[3,4-b] pyrazine-5-carboxylic acid chloride (4) using AlCl3 in boiling CS2. Compound 4 proved to be a versatile compound for the synthesis of several Indenopyrazolopyrazinone derivatives. The antibacterial and antifungal activities of selected derivatives were evaluated. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.01.025
• 作为产物：
  描述：

  1,6-diphenyl-3-methyl-1H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid 在 二硫化碳 、 aluminum (III) chloride 、 氯化亚砜 、 一水合肼 、 potassium hydroxide 作用下， 以 乙二醇二甲醚 为溶剂， 反应 22.0h， 生成 12-Methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene
  参考文献：
  名称：

  First synthesis and biological evaluation of indeno[2,1- e ]pyrazolo[3,4- b ]pyrazin-5-one and related derivatives

  摘要：

  The synthesis of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one was achieved by intramolecular Friedel-Crafts reaction of the acid chloride 3-methyl-1,6-diphenyl-1H-pyrazolo[3,4-b] pyrazine-5-carboxylic acid chloride (4) using AlCl3 in boiling CS2. Compound 4 proved to be a versatile compound for the synthesis of several Indenopyrazolopyrazinone derivatives. The antibacterial and antifungal activities of selected derivatives were evaluated. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.01.025