2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 454308
• 分子式: C26H36FN5O3
• 平均质量: 485.5941432
• 单一同位素质量: 485.28021826
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1c(n(nc1C)C)C)C(C)C)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C)c1ccccc1F)C
• InChI: InChI=1S/C26H36FN5O3/c1-17(2)32(16-20-18(3)28-30(7)19(20)4)24(34)15-26(21-10-8-9-11-22(21)27)14-23(33)31(25(26)35)13-12-29(5)6/h8-11,17H,12-16H2,1-7H3
• InChIKey: MNGRNRYNBOYASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.50198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2517059
• LogD (pH = 7.4): 0.49719536
• Log P: 1.6457396
• 摩尔折射率: 144.8907 cm^3
• 极化性: 50.76985 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7