2-(2-chlorophenyl)-4-(4,6-dimethylpyrimidin-2-ylsulfanylmethyl)-3,6-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-one | 1260401-02-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: 2-(2-chlorophenyl)-4-(4,6-dimethylpyrimidin-2-ylsulfanylmethyl)-3,6-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-7-one
• 英文别名: 2-(2-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3,6-dimethylpyrazolo[3,4-d]pyridazin-7-one
• CAS: 1260401-02-2
• 化学式: C₂₀H₁₉ClN₆OS
• 分子量: 426.929
• InChiKey: GBXZMWHPXHAESK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  ethyl 1-(2-chlorophenyl)-4-[2-(4,6-dimethylpyrimidin-2-ylsulfanyl)-1-oxoethyl]-5-methyl-1H-pyrazole-3-carboxylate 、 甲基肼 以 乙醇 为溶剂， 反应 5.0h， 以43%的产率得到2-(2-chlorophenyl)-4-(4,6-dimethylpyrimidin-2-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