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

• ChemBase编号: 833186
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(Cc2ccc(cc2)n2cccn2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H35N5O3/c1-4-21(2)32-19-24(26(34)25(20-32)28(36)31-15-7-5-6-8-16-31)27(35)30(3)18-22-10-12-23(13-11-22)33-17-9-14-29-33/h9-14,17,19-21H,4-8,15-16,18H2,1-3H3
• InChIKey: XIGDEZGYABSQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-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-4-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-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): 3.5131783
• LogD (pH = 7.4): 3.5132358
• Log P: 3.5132365
• 摩尔折射率: 141.6996 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: 1.31
• LOG S: -5.75
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 6