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

• ChemBase编号: 585219
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccnc1SC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H20N4O2S/c1-18-10-12(9-17-18)11-19(7-8-21-2)15(20)13-5-4-6-16-14(13)22-3/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: GHAKQOCOAPKQHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3812436
• LogD (pH = 7.4): 1.3815937
• Log P: 1.3815981
• 摩尔折射率: 100.4048 cm^3
• 极化性: 33.407288 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7