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

• ChemBase编号: 467129
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1c(n(nc1C)C)C)C(C)C)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C)c1ccccc1C)C
• InChI: InChI=1S/C27H39N5O3/c1-18(2)32(17-22-20(4)28-30(8)21(22)5)25(34)16-27(23-12-10-9-11-19(23)3)15-24(33)31(26(27)35)14-13-29(6)7/h9-12,18H,13-17H2,1-8H3
• InChIKey: VULPLEXATHEQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-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-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-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: 18.58834
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88098645
• LogD (pH = 7.4): 0.8679148
• Log P: 2.016459
• 摩尔折射率: 149.7155 cm^3
• 极化性: 52.847183 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: 2.58
• LOG S: -2.93
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7