N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 560199
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c[nH]c(=O)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)[nH]c1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H24N4O3/c1-5-21-13(3)15(12(2)19-21)11-20(8-9-24-4)17(23)14-6-7-16(22)18-10-14/h6-7,10H,5,8-9,11H2,1-4H3,(H,18,22)
• InChIKey: WLRUBRIWWXIMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11651961
• LogD (pH = 7.4): -0.11485209
• Log P: -0.1145776
• 摩尔折射率: 104.7094 cm^3
• 极化性: 34.604588 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: -0.18
• LOG S: -2.78
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7