5-ethyl-3-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 513177
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(c2nnn(c2)CCc2nc(on2)CC)nc(n2c1cccc2)C
• Canonical SMILES: CCc1onc(n1)CCn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C16H17N7O/c1-3-15-18-14(20-24-15)7-9-22-10-12(19-21-22)16-13-6-4-5-8-23(13)11(2)17-16/h4-6,8,10H,3,7,9H2,1-2H3
• InChIKey: QZEGLXLPTDTYNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0110575
• LogD (pH = 7.4): 2.0893455
• Log P: 2.1844933
• 摩尔折射率: 100.9364 cm^3
• 极化性: 34.450024 Å^3
• 极化表面积: 86.93 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.33
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 5