3-propyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 671292
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1c(onc1CCC)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CCCc1noc(n1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C14H14N4O/c1-2-3-13-16-14(19-18-13)11-6-4-10(5-7-11)12-8-9-15-17-12/h4-9H,2-3H2,1H3,(H,15,17)
• InChIKey: HRAFADGCENKYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-propyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1,2,4-oxadiazole
• 别名: 3-propyl-5-[4-(1H-pyrazol-3-yl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.74957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7772503
• LogD (pH = 7.4): 3.7773938
• Log P: 3.7773957
• 摩尔折射率: 84.0796 cm^3
• 极化性: 28.928965 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.54
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4