3-[4-(4-Chloro-phenyl)-5-imino-4,5-dihydro-[1,3,4]selenadiazole-2-carbonyl]-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile | 187545-98-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-[4-(4-Chloro-phenyl)-5-imino-4,5-dihydro-[1,3,4]selenadiazole-2-carbonyl]-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile
• CAS: 187545-98-8
• 化学式: C₂₆H₁₇ClN₆OSe
• 分子量: 543.874
• InChiKey: GMBOJSNIYNINKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.33
• 重原子数：
  35.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  100.35
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-[4-(4-Chloro-phenyl)-5-imino-4,5-dihydro-[1,3,4]selenadiazole-2-carbonyl]-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile 在 溶剂黄146 、 sodium nitrite 作用下， 反应 0.5h， 以64%的产率得到
  参考文献：
  名称：

  Reactions with Hydrazidoyl Halides XII Synthesis of Pyrazolo[5,1-c]-1,2,4-triazine, Selenadiazolo[3,2-a]quinazolones, Selenadiazoline, Thiadiazoline and Thiazole Derivatives

  摘要：

  AbstractSeveral new pyrazolo[5,I‐c]triazine, selenadiazoline, thiadiazoline, selenadiazolo[3,2‐a]quitiazolone, and arylazothiazole derivatives were synthesised by the reaction of hydrazonoyl halides with different reagents. The structure of new heterocycles were assigned on the basis of their elemental analysis, spectral data, and alternate synthesis whenever possible.

  DOI：

  10.1002/jccs.199600072
• 作为产物：
  描述：

  3-bromoacetyl-5-phenyl-1-p-tolylpyrazole-4-carbonitrile 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 3.5h， 生成 3-[4-(4-Chloro-phenyl)-5-imino-4,5-dihydro-[1,3,4]selenadiazole-2-carbonyl]-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile
  参考文献：
  名称：

  Reactions with Hydrazidoyl Halides XII Synthesis of Pyrazolo[5,1-c]-1,2,4-triazine, Selenadiazolo[3,2-a]quinazolones, Selenadiazoline, Thiadiazoline and Thiazole Derivatives

  摘要：

  AbstractSeveral new pyrazolo[5,I‐c]triazine, selenadiazoline, thiadiazoline, selenadiazolo[3,2‐a]quitiazolone, and arylazothiazole derivatives were synthesised by the reaction of hydrazonoyl halides with different reagents. The structure of new heterocycles were assigned on the basis of their elemental analysis, spectral data, and alternate synthesis whenever possible.

  DOI：

  10.1002/jccs.199600072