2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

• ChemBase编号: 385273
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(Cc1c(nn(c1)C)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C25H31FN4O3/c1-17-18(16-29(3)27-17)15-28(2)22(31)13-25(20-11-7-8-12-21(20)26)14-23(32)30(24(25)33)19-9-5-4-6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3
• InChIKey: CBEKWXVGARXKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4527156
• LogD (pH = 7.4): 2.4534123
• Log P: 2.4534214
• 摩尔折射率: 133.5687 cm^3
• 极化性: 46.763844 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: 2.63
• LOG S: -5.72
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6