3-{1-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-2-(methylsulfanyl)pyridine

• ChemBase编号: 380680
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c1(nc(nn1C)CC1CCN(CC1)C)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1c1nc(nn1C)CC1CCN(CC1)C
• InChI: InChI=1S/C16H23N5S/c1-20-9-6-12(7-10-20)11-14-18-15(21(2)19-14)13-5-4-8-17-16(13)22-3/h4-5,8,12H,6-7,9-11H2,1-3H3
• InChIKey: ISDHPKBJFLYUMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31344333
• LogD (pH = 7.4): 1.3737617
• Log P: 2.9023864
• 摩尔折射率: 115.0784 cm^3
• 极化性: 35.907364 Å^3
• 极化表面积: 46.84 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: 2.81
• LOG S: -2.91
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4