6-ethyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 862339
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)cc(=O)[nH]c(c1)CC
• Canonical SMILES: COCCN(C(=O)c1cc(CC)[nH]c(=O)c1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H22N4O3/c1-4-14-7-13(8-15(21)18-14)16(22)20(5-6-23-3)11-12-9-17-19(2)10-12/h7-10H,4-6,11H2,1-3H3,(H,18,21)
• InChIKey: SRBDQOIKRGLWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07780448
• LogD (pH = 7.4): -0.07783444
• Log P: -0.07772194
• 摩尔折射率: 100.5627 cm^3
• 极化性: 32.924732 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.79
• LOG S: -2.16
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7