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

• ChemBase编号: 496634
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(C(n2nccc2)C)onc1c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)C(n1cccn1)C
• InChI: InChI=1S/C14H14N4O2/c1-10(18-8-2-7-15-18)14-16-13(17-20-14)12-5-3-11(9-19)4-6-12/h2-8,10,19H,9H2,1H3
• InChIKey: KCAGCOGELGTZKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1474874
• LogD (pH = 7.4): 2.1475925
• Log P: 2.147594
• 摩尔折射率: 96.238 cm^3
• 极化性: 28.182125 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: 0.75
• LOG S: -1.81
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4