2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylacetamide

• ChemBase编号: 794313
• 分子式: C24H27F3N4O3
• 平均质量: 476.4913896
• 单一同位素质量: 476.2035254
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCn1nc(cc1C)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N4O3/c1-15-11-16(2)30(28-15)10-9-29(3)20(32)13-23(14-21(33)31(22(23)34)19-7-8-19)17-5-4-6-18(12-17)24(25,26)27/h4-6,11-12,19H,7-10,13-14H2,1-3H3
• InChIKey: CWJPLEPFUNOOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methylacetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.577644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1286922
• LogD (pH = 7.4): 2.1316333
• Log P: 2.131671
• 摩尔折射率: 130.1491 cm^3
• 极化性: 44.528805 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -6.9
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7