N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 669237
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C23H28N4O3/c1-6-19-22(23(29)24-12-18-13-25-26(4)16(18)3)20(28)11-15(2)27(19)14-17-9-7-8-10-21(17)30-5/h7-11,13H,6,12,14H2,1-5H3,(H,24,29)
• InChIKey: JPAMIUMOYBAWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.952666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5059004
• LogD (pH = 7.4): 2.5061374
• Log P: 2.5061402
• 摩尔折射率: 131.608 cm^3
• 极化性: 44.23122 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.79
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5