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

• ChemBase编号: 430772
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: C1(=O)N(CC(=O)N(CCc2cn(nc2)C)C)CCN1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CCNC1=O
• InChI: InChI=1S/C12H19N5O2/c1-15(5-3-10-7-14-16(2)8-10)11(18)9-17-6-4-13-12(17)19/h7-8H,3-6,9H2,1-2H3,(H,13,19)
• InChIKey: JICQYGYVOZFHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.65
• 极化表面积: 70.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.628714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3050454
• LogD (pH = 7.4): -1.3049449
• Log P: -1.3049434
• 摩尔折射率: 81.8349 cm^3
• 极化性: 26.521734 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5