N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(methylsulfanyl)-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 554359
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H20N4OS/c1-11(2)19(10-12-8-17-18(3)9-12)15(20)13-6-5-7-16-14(13)21-4/h5-9,11H,10H2,1-4H3
• InChIKey: PPPRUGCOSWRISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(methylsulfanyl)-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2016025
• LogD (pH = 7.4): 2.2019522
• Log P: 2.2019567
• 摩尔折射率: 98.5287 cm^3
• 极化性: 32.69773 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5