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

• ChemBase编号: 536038
• 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)C(CC)C)C(=O)NCc1ccc(n2nccc2)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccc(cc2)n2cccn2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H33N5O3/c1-3-20(2)31-18-23(25(33)24(19-31)27(35)30-14-6-4-5-7-15-30)26(34)28-17-21-9-11-22(12-10-21)32-16-8-13-29-32/h8-13,16,18-20H,3-7,14-15,17H2,1-2H3,(H,28,34)
• InChIKey: GMNMCSMWQKLNOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2895024
• LogD (pH = 7.4): 3.2895598
• Log P: 3.2895606
• 摩尔折射率: 136.8029 cm^3
• 极化性: 52.23468 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: 2.16
• LOG S: -6.55
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6