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

• ChemBase编号: 835476
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nc(nn1CCO)CCSC)c1c(CN(C)C)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1CN(C)C)CCSC
• InChI: InChI=1S/C16H24N4OS/c1-19(2)12-13-6-4-5-7-14(13)16-17-15(8-11-22-3)18-20(16)9-10-21/h4-7,21H,8-12H2,1-3H3
• InChIKey: YIWNPVVEIGAKBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9381581
• LogD (pH = 7.4): 0.60988605
• Log P: 2.448499
• 摩尔折射率: 115.7777 cm^3
• 极化性: 36.29811 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.09
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8