2-(2,5-dichlorophenyl)-4-(4,5-diphenyl-4H-1,2,4-triazol-3-ylsulfanylmethyl)-3,6-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-one- | 1260401-08-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(2,5-dichlorophenyl)-4-(4,5-diphenyl-4H-1,2,4-triazol-3-ylsulfanylmethyl)-3,6-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-one-
• CAS: 1260401-08-8
• 化学式: C₂₈H₂₁Cl₂N₇OS
• 分子量: 574.493
• InChiKey: UWPVOXPBVHLDMR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.27
• 重原子数：
  39.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  83.42
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  ethyl 1-(2,5-dichlorophenyl)-4-[2-(4,5-diphenyl-4H-1,2,4-triazol-3-ylsulfanyl)-1-oxoethyl]-5-methyl-1H-pyrazole-3-carboxylate 、 甲基肼 以 乙醇 为溶剂， 反应 5.0h， 以60%的产率得到2-(2,5-dichlorophenyl)-4-(4,5-diphenyl-4H-1,2,4-triazol-3-ylsulfanylmethyl)-3,6-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-one-
  参考文献：
  名称：

  Synthesis of 2-Aryl-4-(R-sulfanylmethyl)-3-methyl-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-ones

  摘要：

  Bromination of ethyl 1-aryl-4-acetyl-5-methyl-1H-pyrazole-3-carboxylates gave ethyl 1-aryl-4-(bromoacetyl)-5-methyl-1H-pyrazol-3-carboxylates which were used to alkylate benzenethiol and heterocyclic thiones at the sulfur atom. Reactions of the resulting S-alkylation products with hydrazine or methylhydrazine involved closure of pyridazine ring to afford 2-aryl-3-methyl-4-[phenyl(or hetaryl)sulfanylmethyl]-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-ones.

  DOI：

  10.1134/s1070428010100192