2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 343303
• 分子式: C23H25F3N4O3
• 平均质量: 462.4648096
• 单一同位素质量: 462.18787534
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1cn(nc1)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N4O3/c1-28(9-8-15-13-27-29(2)14-15)19(31)11-22(12-20(32)30(21(22)33)18-6-7-18)16-4-3-5-17(10-16)23(24,25)26/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3
• InChIKey: BPCKWROAYUGACJ-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-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

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): 2.0120509
• LogD (pH = 7.4): 2.0121515
• Log P: 2.012153
• 摩尔折射率: 125.6865 cm^3
• 极化性: 42.781338 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: 1.62
• LOG S: -6.19
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7