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

• ChemBase编号: 505757
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1(ncc(c1)CNC(=O)c1cn(c(=O)cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-21-12-14(7-8-17(21)23)18(24)19-9-13-10-20-22(11-13)15-5-3-4-6-16(15)25-2/h3-8,10-12H,9H2,1-2H3,(H,19,24)
• InChIKey: HPRVKUOERHVPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7449154
• LogD (pH = 7.4): 0.7449453
• Log P: 0.74494565
• 摩尔折射率: 95.0976 cm^3
• 极化性: 35.86583 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.85
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5