1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 855941
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCc1c(n(nc1C)C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCc2c(C)nn(c2C)C)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H35N5O4/c1-17(2)11-12-28-26(34)22-15-32(14-20-9-7-8-10-24(20)36-6)16-23(25(22)33)27(35)29-13-21-18(3)30-31(5)19(21)4/h7-10,15-17H,11-14H2,1-6H3,(H,28,34)(H,29,35)
• InChIKey: RZHHWMOVRFOQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-[(trimethylpyrazol-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.5487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3236587
• LogD (pH = 7.4): 2.325711
• Log P: 2.3257372
• 摩尔折射率: 151.2527 cm^3
• 极化性: 52.73833 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -7.74
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 8