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

• ChemBase编号: 431257
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(nc(nn1CCO)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C13H14N6O/c1-10-16-13(19(17-10)5-6-20)11-3-2-4-12(7-11)18-8-14-15-9-18/h2-4,7-9,20H,5-6H2,1H3
• InChIKey: OKSDKZRBHDMOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13417727
• LogD (pH = 7.4): 0.13438138
• Log P: 0.13438399
• 摩尔折射率: 108.3184 cm^3
• 极化性: 28.710922 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.75
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4