4-{5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-indole

• ChemBase编号: 483781
• 分子式: C14H12N6O
• 平均质量: 280.28468
• 单一同位素质量: 280.10725903
• SMILES: c1(nc(on1)CCn1ncnc1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: c1cc(c2noc(n2)CCn2cncn2)c2c(c1)[nH]cc2
• InChI: InChI=1S/C14H12N6O/c1-2-11(10-4-6-16-12(10)3-1)14-18-13(21-19-14)5-7-20-9-15-8-17-20/h1-4,6,8-9,16H,5,7H2
• InChIKey: WNMXKOPRAFHFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.955735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9377781
• LogD (pH = 7.4): 1.9380219
• Log P: 1.938025
• 摩尔折射率: 99.8882 cm^3
• 极化性: 29.963713 Å^3
• 极化表面积: 85.42 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: 1.05
• LOG S: -2.13
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4