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

• ChemBase编号: 672946
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1n(c(c(c1C)CCc1nc(no1)c1cc(CO)ccc1)C)C
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-15(12(2)21(3)19-11)7-8-16-18-17(20-23-16)14-6-4-5-13(9-14)10-22/h4-6,9,22H,7-8,10H2,1-3H3
• InChIKey: XJIGYJYZXNMNIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5197494
• LogD (pH = 7.4): 2.5224493
• Log P: 2.5224838
• 摩尔折射率: 111.3093 cm^3
• 极化性: 33.38589 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: 1.09
• LOG S: -2.41
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5