N-(1-{[methyl(2-phenoxyethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase编号: 342971
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N(CCOc1ccccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(CCOc1ccccc1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-27(14-15-32-21-10-6-3-7-11-21)24(31)18-28-17-20(16-25-28)26-23(30)13-12-22(29)19-8-4-2-5-9-19/h2-11,16-17H,12-15,18H2,1H3,(H,26,30)
• InChIKey: QNCNKHZLGXLQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[methyl(2-phenoxyethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{[methyl(2-phenoxyethyl)carbamoyl]methyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-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): 1.9803431
• LogD (pH = 7.4): 1.9803445
• Log P: 1.9803605
• 摩尔折射率: 132.7872 cm^3
• 极化性: 46.04594 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.88
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 11