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

• ChemBase编号: 783851
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(nc(c(c1C)C)C)Cc1nc(no1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-11(2)18-20(12(10)3)8-15-17-16(19-22-15)14-6-4-5-13(7-14)9-21/h4-7,21H,8-9H2,1-3H3
• InChIKey: JQQSEBSOZDJCLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.814694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.47788
• LogD (pH = 7.4): 2.480129
• Log P: 2.4801579
• 摩尔折射率: 106.5265 cm^3
• 极化性: 31.625494 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.35
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4