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

• ChemBase编号: 564834
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(nc(nn1CCO)C)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)c1nc(nn1CCO)C)C
• InChI: InChI=1S/C14H20N4O2/c1-11-15-14(18(16-11)8-10-20)12-3-5-13(6-4-12)17(2)7-9-19/h3-6,19-20H,7-10H2,1-2H3
• InChIKey: KZZWRYXJWRMHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0545728
• LogD (pH = 7.4): 1.0550076
• Log P: 1.0550131
• 摩尔折射率: 100.8747 cm^3
• 极化性: 29.78578 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.95
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6