4-(azepan-1-yl)-N-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 706505
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCC(=O)N2CCCCCC2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-23(17-18-8-6-9-19(16-18)25-15-7-12-22-25)20(26)10-11-21(27)24-13-4-2-3-5-14-24/h6-9,12,15-16H,2-5,10-11,13-14,17H2,1H3
• InChIKey: VCEGHTFNUOXZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 4-(azepan-1-yl)-N-methyl-4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: 4-(1-azepanyl)-N-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9875052
• LogD (pH = 7.4): 1.9875618
• Log P: 1.9875625
• 摩尔折射率: 106.4855 cm^3
• 极化性: 41.187164 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6