N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 446928
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(C(=O)N(Cc2cn(nc2)C)CCOC)C)C(=O)CCC1
• Canonical SMILES: COCCN(C(=O)C(N1CCCC1=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H24N4O3/c1-12(19-6-4-5-14(19)20)15(21)18(7-8-22-3)11-13-9-16-17(2)10-13/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: KZGXPACYKKCAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56349885
• LogD (pH = 7.4): -0.5634195
• Log P: -0.5634185
• 摩尔折射率: 93.9082 cm^3
• 极化性: 31.586 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.13
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7