2-{1-ethyl-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: 328725
• 分子式: C22H25F3N4O3
• 平均质量: 450.4541096
• 单一同位素质量: 450.18787534
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CCc1cn(nc1)C)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(CCc1cnn(c1)C)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O3/c1-4-29-19(31)12-21(20(29)32,16-6-5-7-17(10-16)22(23,24)25)11-18(30)27(2)9-8-15-13-26-28(3)14-15/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3
• InChIKey: LSFPNMVMWGKFSM-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-(1-methyl-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-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-{1-ethyl-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: 18.609674
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9032943
• LogD (pH = 7.4): 1.903395
• Log P: 1.9033962
• 摩尔折射率: 123.2239 cm^3
• 极化性: 41.665775 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: 1.89
• LOG S: -5.99
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6