N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 415172
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(CC(=O)N(Cc2cn(nc2)CC)CC)C(=O)CCC1C
• Canonical SMILES: CCN(C(=O)CN1C(C)CCC1=O)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H24N4O2/c1-4-17(9-13-8-16-18(5-2)10-13)15(21)11-19-12(3)6-7-14(19)20/h8,10,12H,4-7,9,11H2,1-3H3
• InChIKey: KZVKPWNOPMFGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.422472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.044908486
• LogD (pH = 7.4): 0.044982754
• Log P: 0.044983704
• 摩尔折射率: 92.2868 cm^3
• 极化性: 30.862469 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6