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

• ChemBase编号: 504247
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC(c1ccccc1)c1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C29H28N4O3/c34-27(24-14-8-3-9-15-24)16-17-28(35)32-25-18-31-33(20-25)21-29(36)30-19-26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,18,20,26H,16-17,19,21H2,(H,30,36)(H,32,35)
• InChIKey: ODTDZMNBHVITLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[(2,2-diphenylethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6245286
• LogD (pH = 7.4): 3.6245298
• Log P: 3.6245458
• 摩尔折射率: 151.2725 cm^3
• 极化性: 53.108463 Å^3
• 极化表面积: 93.09 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: 5
• 质子供体: 2
• Log P: 3.89
• LOG S: -6.73
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 11