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

• ChemBase编号: 471288
• 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(CCc1c[nH]nc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-28(13-12-18-16-26-27-17-18)22(30)14-25(15-23(31)29(2)24(25)32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,26,27)
• InChIKey: LBBVALMTHRPNMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1921482
• LogD (pH = 7.4): 2.1922872
• Log P: 2.192289
• 摩尔折射率: 122.4218 cm^3
• 极化性: 47.845047 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.64
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7