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

• ChemBase编号: 366838
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1(C(=O)N(C(=O)C1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-19-25(20(2)32(4)30-19)18-33(24-14-15-24)27(35)17-29(16-26(34)31(3)28(29)36)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,24H,14-18H2,1-4H3
• InChIKey: SLZIZADJNJRUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.63748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8217287
• LogD (pH = 7.4): 2.8237739
• Log P: 2.8238
• 摩尔折射率: 149.8352 cm^3
• 极化性: 54.242462 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -6.58
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7