1-(4-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 670086
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(n[nH]c1Cc1ccc(n2nnnc2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H15N7O/c1-3-12(21-9-15-19-20-21)4-2-10(1)7-13-16-14(18-17-13)11-5-6-22-8-11/h1-4,9,11H,5-8H2,(H,16,17,18)
• InChIKey: QRTBXLFFPBZGDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.170503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1585227
• LogD (pH = 7.4): 1.1518078
• Log P: 1.1589094
• 摩尔折射率: 83.6371 cm^3
• 极化性: 30.217033 Å^3
• 极化表面积: 94.4 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.63
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4