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

• ChemBase编号: 613331
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H20N4O3/c1-9-7-10(2)17-14(20)13(9)15(21)18-11(8-22-4)12-5-6-16-19(12)3/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: CDIOABVPKLGQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.017836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44870368
• LogD (pH = 7.4): -0.44869572
• Log P: -0.44860172
• 摩尔折射率: 95.0468 cm^3
• 极化性: 31.091524 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.22
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5