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

• ChemBase编号: 404732
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-13-8-17(19(25)22-14(13)2)18(24)20-9-16-10-21-23(12-16)11-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: CYAISTARWROYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3430095
• LogD (pH = 7.4): 1.3429819
• Log P: 1.3430787
• 摩尔折射率: 109.0682 cm^3
• 极化性: 36.266865 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5