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

• ChemBase编号: 637424
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)cc(n(c1=O)CC)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N4O3/c1-8-24-14(3)11-13(2)18(20(24)26)19(25)23(9-10-27-7)12-17-15(4)21-22(6)16(17)5/h11H,8-10,12H2,1-7H3
• InChIKey: XLDVZXRENDQIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70465
• LogD (pH = 7.4): 0.7066955
• Log P: 0.70672166
• 摩尔折射率: 119.7823 cm^3
• 极化性: 40.112724 Å^3
• 极化表面积: 67.67 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: 1.13
• LOG S: -2.9
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7