4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 480417
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: n1c(noc1c1cc(n2cnnc2)ncc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C13H12N6O2/c1-3-14-11(19-7-15-16-8-19)5-9(1)13-17-12(18-21-13)10-2-4-20-6-10/h1,3,5,7-8,10H,2,4,6H2
• InChIKey: BTLJZTXRLGZBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36924875
• LogD (pH = 7.4): 0.36936823
• Log P: 0.36936975
• 摩尔折射率: 96.717 cm^3
• 极化性: 27.680534 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.23
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 3