N,1,4,6-tetramethyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 828077
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-12-15(2)23(4)20(26)18(14)19(25)22(3)13-16-6-8-17(9-7-16)24-11-5-10-21-24/h5-12H,13H2,1-4H3
• InChIKey: ASRTZBHFZJIRGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7238587
• LogD (pH = 7.4): 1.7239155
• Log P: 1.7239162
• 摩尔折射率: 103.7073 cm^3
• 极化性: 38.863342 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4