N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

• ChemBase编号: 529534
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(CC1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c30-24(19-32-23-11-5-2-6-12-23)27-22-16-26-29(17-22)18-25(31)28-14-7-10-21(13-15-28)20-8-3-1-4-9-20/h1-6,8-9,11-12,16-17,21H,7,10,13-15,18-19H2,(H,27,30)
• InChIKey: KUCRKNSKHCCBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide
• IUPAC传统名: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrazol-4-yl}-2-phenoxyacetamide
• 别名: N-{1-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.10289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9898524
• LogD (pH = 7.4): 2.9897885
• Log P: 2.9898705
• 摩尔折射率: 134.8733 cm^3
• 极化性: 47.094337 Å^3
• 极化表面积: 76.46 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: 3.62
• LOG S: -5.67
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7