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

• ChemBase编号: 790562
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H24N4O3/c1-5-21-11-14(9-18-21)10-20(6-7-24-4)17(23)15-12(2)8-13(3)19-16(15)22/h8-9,11H,5-7,10H2,1-4H3,(H,19,22)
• InChIKey: HFHKLIDKHHYWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15203755
• LogD (pH = 7.4): 0.15202376
• Log P: 0.15211411
• 摩尔折射率: 105.1444 cm^3
• 极化性: 34.75914 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: -0.2
• LOG S: -2.76
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7