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

• ChemBase编号: 755219
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(cc1=O)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-13-10-17(24)18(14(2)21-13)19(25)22(3)12-15-6-4-7-16(11-15)23-9-5-8-20-23/h4-11H,12H2,1-3H3,(H,21,24)
• InChIKey: JONVILLMHBLJMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.78309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7157837
• LogD (pH = 7.4): 1.7158234
• Log P: 1.7158413
• 摩尔折射率: 99.9188 cm^3
• 极化性: 37.02115 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.82
• LOG S: -2.35
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4