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

• ChemBase编号: 379472
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc(n2nccc2)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc(c2)n2cccn2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H33N5O3/c1-20(2)17-30-18-23(25(33)24(19-30)27(35)31-12-5-3-4-6-13-31)26(34)28-16-21-9-7-10-22(15-21)32-14-8-11-29-32/h7-11,14-15,18-20H,3-6,12-13,16-17H2,1-2H3,(H,28,34)
• InChIKey: HMGZPXZGNDEIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2379003
• LogD (pH = 7.4): 3.2379575
• Log P: 3.2379584
• 摩尔折射率: 136.8557 cm^3
• 极化性: 52.234947 Å^3
• 极化表面积: 87.54 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: 2.25
• LOG S: -6.87
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6