1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrate

• ChemBase编号: 310219
• 分子式: C7H12N2O2
• 平均质量: 156.18238
• 单一同位素质量: 156.08987763
• SMILES: c1(c(nn(c1)C)C)C(=O)C.O
• Canonical SMILES: Cn1nc(c(c1)C(=O)C)C.O
• InChI: InChI=1S/C7H10N2O.H2O/c1-5-7(6(2)10)4-9(3)8-5;/h4H,1-3H3;1H2
• InChIKey: LVLSWCHKWLLVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrate
• IUPAC传统名: 1-(1,3-dimethylpyrazol-4-yl)ethanone hydrate
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanone hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0899155
• LogD (pH = 7.4): 0.090120934
• Log P: 0.090123564
• 摩尔折射率: 49.9557 cm^3
• 极化性: 14.410484 Å^3
• 极化表面积: 34.89 Å^2