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

• ChemBase编号: 651614
• 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)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-11-15(2)23(3)20(26)18(14)19(25)21-12-16-7-4-5-8-17(16)13-24-10-6-9-22-24/h4-11H,12-13H2,1-3H3,(H,21,25)
• InChIKey: MSGNTUQWQHLFIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5666314
• LogD (pH = 7.4): 1.5667533
• Log P: 1.5667548
• 摩尔折射率: 113.9649 cm^3
• 极化性: 38.106945 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.58
• LOG S: -3.1
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5