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

• ChemBase编号: 580029
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-4-6-15(7-12)11-23-17(9-14(3)22-23)21-19(25)16-8-13(2)20-18(24)10-16/h4-10H,11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: VYNXVWHSZKRFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-methyl-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.462004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9741534
• LogD (pH = 7.4): 1.9746658
• Log P: 1.9747062
• 摩尔折射率: 110.5429 cm^3
• 极化性: 36.1043 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.76
• LOG S: -3.16
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4