N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 313962
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(C(N(C(=O)c2c(nccc2)SC)C)C)c([nH]nc1C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C15H20N4OS/c1-9-13(10(2)18-17-9)11(3)19(4)15(20)12-7-6-8-16-14(12)21-5/h6-8,11H,1-5H3,(H,17,18)
• InChIKey: BVRDPDNHKXDDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0494196
• LogD (pH = 7.4): 2.0523665
• Log P: 2.0524042
• 摩尔折射率: 88.3053 cm^3
• 极化性: 32.62 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4