3-methyl-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine

• ChemBase编号: 728225
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: n1(c(nnc1SC)CC1CCN(c2nnc(cc2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C15H22N6S/c1-11-4-5-13(17-16-11)21-8-6-12(7-9-21)10-14-18-19-15(22-3)20(14)2/h4-5,12H,6-10H2,1-3H3
• InChIKey: AQEOMXJNDSZNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine
• 别名: 3-methyl-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6140916
• LogD (pH = 7.4): 1.6478179
• Log P: 1.6482649
• 摩尔折射率: 94.2099 cm^3
• 极化性: 33.901028 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.47
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4