N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 783789
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CN1CCOC1=O)C)CC
• InChI: InChI=1S/C14H22N4O3/c1-4-11(5-2)18-12(8-10(3)16-18)15-13(19)9-17-6-7-21-14(17)20/h8,11H,4-7,9H2,1-3H3,(H,15,19)
• InChIKey: QBAQCHSZYWPOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.099465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2434771
• LogD (pH = 7.4): 1.244056
• Log P: 1.2440642
• 摩尔折射率: 89.2394 cm^3
• 极化性: 29.672903 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6