N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 860471
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cn(nc1)c1cc(OC)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H33N5O4/c1-19(2)15-30-17-23(25(33)24(18-30)27(35)31-10-5-4-6-11-31)26(34)28-13-20-14-29-32(16-20)21-8-7-9-22(12-21)36-3/h7-9,12,14,16-19H,4-6,10-11,13,15H2,1-3H3,(H,28,34)
• InChIKey: UQPZHFWZTULXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.992171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6356864
• LogD (pH = 7.4): 2.6357179
• Log P: 2.6357183
• 摩尔折射率: 138.7179 cm^3
• 极化性: 52.91897 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.53
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6