2-{3-methyl-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 503346
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: c1(nc(nn1CCO)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C12H13N7O/c1-8-13-12(19(16-8)6-7-20)10-5-3-2-4-9(10)11-14-17-18-15-11/h2-5,20H,6-7H2,1H3,(H,14,15,17,18)
• InChIKey: HWOPXTXSBZSYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-methyl-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-methyl-5-[2-(1H-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 4.1665974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24362873
• LogD (pH = 7.4): -0.63844746
• Log P: 0.9038642
• 摩尔折射率: 107.516 cm^3
• 极化性: 27.865782 Å^3
• 极化表面积: 105.4 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: 2
• Log P: 0.08
• LOG S: -2.56
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4