3-(1-phenylcyclopropyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 381071
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(C2(CC2)c2ccccc2)nc(on1)CCc1c[nH]nc1
• Canonical SMILES: c1ccc(cc1)C1(CC1)c1noc(n1)CCc1c[nH]nc1
• InChI: InChI=1S/C16H16N4O/c1-2-4-13(5-3-1)16(8-9-16)15-19-14(21-20-15)7-6-12-10-17-18-11-12/h1-5,10-11H,6-9H2,(H,17,18)
• InChIKey: LFESUQDNASJENX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.509228
• LogD (pH = 7.4): 3.5093927
• Log P: 3.509395
• 摩尔折射率: 91.2391 cm^3
• 极化性: 29.674698 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.82
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5