3-(oxolan-3-yl)-5-[3-(1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 358745
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1c(n[nH]c1c1cc(c2nc[nH]n2)ccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C14H14N6O/c1-2-9(12-15-8-16-18-12)6-10(3-1)13-17-14(20-19-13)11-4-5-21-7-11/h1-3,6,8,11H,4-5,7H2,(H,15,16,18)(H,17,19,20)
• InChIKey: KJTJPBAMZVKHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.595063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.222177
• LogD (pH = 7.4): 2.0179954
• Log P: 2.225657
• 摩尔折射率: 100.9138 cm^3
• 极化性: 29.971985 Å^3
• 极化表面积: 92.37 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.33
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 3