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

• ChemBase编号: 406519
• 分子式: C22H23F3N4O3
• 平均质量: 448.4382296
• 单一同位素质量: 448.17222528
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cn(nc1)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O3/c1-27(12-14-11-26-28(2)13-14)18(30)9-21(10-19(31)29(20(21)32)17-6-7-17)15-4-3-5-16(8-15)22(23,24)25/h3-5,8,11,13,17H,6-7,9-10,12H2,1-2H3
• InChIKey: UCNNNWNPTJPZLP-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-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7234113
• LogD (pH = 7.4): 1.7234907
• Log P: 1.7234917
• 摩尔折射率: 120.9315 cm^3
• 极化性: 40.96247 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.33
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6