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

• ChemBase编号: 328427
• 分子式: C21H23F3N4O3
• 平均质量: 436.4275296
• 单一同位素质量: 436.17222528
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CCc1c[nH]nc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(CCc1c[nH]nc1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N4O3/c1-3-28-18(30)11-20(19(28)31,15-5-4-6-16(9-15)21(22,23)24)10-17(29)27(2)8-7-14-12-25-26-13-14/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: CREHPUUIFBYLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.295573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7795793
• LogD (pH = 7.4): 1.7797184
• Log P: 1.7797202
• 摩尔折射率: 108.0079 cm^3
• 极化性: 39.923264 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.84
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6