(4-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

• ChemBase编号: 369932
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1CCn1nc(cc1C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)CCn1nc(cc1C)C
• InChI: InChI=1S/C16H18N4O2/c1-11-9-12(2)20(18-11)8-7-15-17-16(19-22-15)14-5-3-13(10-21)4-6-14/h3-6,9,21H,7-8,10H2,1-2H3
• InChIKey: AZFKRIWUSOBRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• IUPAC传统名: (4-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• 别名: (4-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.868598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1680994
• LogD (pH = 7.4): 2.171093
• Log P: 2.1711311
• 摩尔折射率: 106.1847 cm^3
• 极化性: 31.624483 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.29
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5