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

• ChemBase编号: 602251
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c(=O)c(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2ccc(cc2)n2cccn2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H35N5O3/c1-21(2)17-31-19-24(26(34)25(20-31)28(36)32-14-6-4-5-7-15-32)27(35)30(3)18-22-9-11-23(12-10-22)33-16-8-13-29-33/h8-13,16,19-21H,4-7,14-15,17-18H2,1-3H3
• InChIKey: XSROFKZLXDRYPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4615762
• LogD (pH = 7.4): 3.4616337
• Log P: 3.4616344
• 摩尔折射率: 141.7524 cm^3
• 极化性: 54.076027 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 1.4
• LOG S: -5.94
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 6