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

• ChemBase编号: 729717
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(cn(nc1)C)CN(C(=O)CN1C(=O)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C14H22N4O3/c1-16-9-12(8-15-16)10-18(6-7-21-2)14(20)11-17-5-3-4-13(17)19/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: DAWKYTDGEZIDHR-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)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 89.4143 cm^3
• 极化性: 29.755447 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
• Acid pKa: 19.407839
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1322631
• LogD (pH = 7.4): -1.1321838
• Log P: -1.1321827

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: -1.08
• LOG S: -1.74