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

• ChemBase编号: 365151
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1c(nn(c1)C)C)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N4O3/c1-19-22(18-31(3)29-19)17-30(2)25(33)15-28(16-26(34)32(27(28)35)24-13-14-24)23-11-9-21(10-12-23)20-7-5-4-6-8-20/h4-12,18,24H,13-17H2,1-3H3
• InChIKey: BHOZOQIKFMCFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.7
• LOG S: -6.02
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 144.6855 cm^3
• 极化性: 52.47885 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.578104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.623533
• LogD (pH = 7.4): 2.62423
• Log P: 2.6242387