N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 364291
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1cn(nc1)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-27(16-18-15-26-28(2)17-18)22(30)13-25(14-23(31)29(3)24(25)32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3
• InChIKey: QXDBUUVYNQEYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0272236
• LogD (pH = 7.4): 2.027303
• Log P: 2.027304
• 摩尔折射率: 132.8828 cm^3
• 极化性: 47.761787 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.94
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6