4-[3-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)thioureido]-1-thia-4-azaspiro[4.5]undecan-3-one | 625852-85-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[3-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)thioureido]-1-thia-4-azaspiro[4.5]undecan-3-one
• 英文别名: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-oxo-1-thia-4-azaspiro[4.6]undecan-4-yl)thiourea
• CAS: 625852-85-9
• 化学式: C₂₁H₂₇N₅O₂S₂
• 分子量: 445.61
• InChiKey: AKEWRZGIFHMGTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  125
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[3-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)thioureido]-1-thia-4-azaspiro[4.5]undecan-3-one 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 以60%的产率得到1-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)-2-mercapto-1',5-cycloheptane-spiro[1,3]thiazolo-[3,4-b]-1,2,4-triazole
  参考文献：
  名称：

  Synthesis of 1-(2,3-Dimethyl-1-phenyl-pyrazolone-5-yl-4)-2-mercapto-1′,5-cycloalkane-spiro[1,3]thiazolo[3,4-b]-1,2,4-triazole Derivatives

  摘要：

  New thiosemicarbazone derivatives 3a-c, obtained by the condensation of 4-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)-thiosemicarbazide (1) with cycloalkanones 2a-c, on reaction with mercaptoacetic acid (4) yields the corresponding spiro thiazolidin-4-ones 5a-c. Compound 5 undergo intramolecular heterocyclization to the corresponding 1-(2,3-ditnethyl-l-phenyl-pyrazolone-5-yl-4)-2-mercapto-1',5-cycloalkane-spiro[1,3]thiazolo[3,4-b]-1,2,4-triazoles 6a-c with NaOH.[GRAPHICS]

  DOI：

  10.1080/10426500307854
• 作为产物：
  描述：

  环庚酮 在 溶剂黄146 作用下， 以 1,4-二氧六环 、 正丁醇 为溶剂， 生成 4-[3-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)thioureido]-1-thia-4-azaspiro[4.5]undecan-3-one
  参考文献：
  名称：

  Synthesis of 1-(2,3-Dimethyl-1-phenyl-pyrazolone-5-yl-4)-2-mercapto-1′,5-cycloalkane-spiro[1,3]thiazolo[3,4-b]-1,2,4-triazole Derivatives

  摘要：

  New thiosemicarbazone derivatives 3a-c, obtained by the condensation of 4-(2,3-dimethyl-1-phenyl-pyrazolone-5-yl-4)-thiosemicarbazide (1) with cycloalkanones 2a-c, on reaction with mercaptoacetic acid (4) yields the corresponding spiro thiazolidin-4-ones 5a-c. Compound 5 undergo intramolecular heterocyclization to the corresponding 1-(2,3-ditnethyl-l-phenyl-pyrazolone-5-yl-4)-2-mercapto-1',5-cycloalkane-spiro[1,3]thiazolo[3,4-b]-1,2,4-triazoles 6a-c with NaOH.[GRAPHICS]

  DOI：

  10.1080/10426500307854