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

• ChemBase编号: 369612
• 分子式: C26H25F3N4O3
• 平均质量: 498.4969096
• 单一同位素质量: 498.18787534
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)n1cccn1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O3/c1-3-32-23(35)16-25(24(32)36,19-6-4-7-20(14-19)26(27,28)29)15-22(34)31(2)17-18-8-10-21(11-9-18)33-13-5-12-30-33/h4-14H,3,15-17H2,1-2H3
• InChIKey: VIMIBRHTUMZQOO-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-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2726364
• LogD (pH = 7.4): 3.272693
• Log P: 3.2726936
• 摩尔折射率: 127.9272 cm^3
• 极化性: 48.200268 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: 3.68
• LOG S: -6.6
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6