4-oxo-N-{1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-4-phenylbutanamide

• ChemBase编号: 355585
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCN(CC1)c1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H29N5O3/c32-24(21-8-3-1-4-9-21)12-13-25(33)28-22-18-27-31(19-22)20-26(34)30-15-7-14-29(16-17-30)23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20H2,(H,28,33)
• InChIKey: PTBVWCUVPFFRFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0509338
• LogD (pH = 7.4): 2.1333358
• Log P: 2.1345103
• 摩尔折射率: 143.649 cm^3
• 极化性: 49.457066 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.55
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8