2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,2-oxazolidin-4-ol

• ChemBase编号: 685828
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2OCC(C2)O)cc1
• Canonical SMILES: OC1CON(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C15H17N3O3/c1-10-7-11(2)18(16-10)13-5-3-12(4-6-13)15(20)17-8-14(19)9-21-17/h3-7,14,19H,8-9H2,1-2H3
• InChIKey: GWVLDBQZGFUUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,2-oxazolidin-4-ol
• IUPAC传统名: 2-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1,2-oxazolidin-4-ol
• 别名: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.925845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0359168
• LogD (pH = 7.4): 1.0372146
• Log P: 1.0372313
• 摩尔折射率: 78.3764 cm^3
• 极化性: 29.88404 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.69
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2