2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 795070
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: n1c([nH]nc1C1COCC1)c1nc(n2cnnc2)ccc1
• Canonical SMILES: O1CCC(C1)c1n[nH]c(n1)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C13H13N7O/c1-2-10(16-11(3-1)20-7-14-15-8-20)13-17-12(18-19-13)9-4-5-21-6-9/h1-3,7-9H,4-6H2,(H,17,18,19)
• InChIKey: JKRCEGLPEJWHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.1398535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5993477
• LogD (pH = 7.4): 0.5300027
• Log P: 0.60041565
• 摩尔折射率: 98.5904 cm^3
• 极化性: 28.457603 Å^3
• 极化表面积: 94.4 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.16
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 3