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

• ChemBase编号: 522261
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nc(nn1CC)CCSC)c1ccc(N(CCO)C)cc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(cc1)N(CCO)C)CC
• InChI: InChI=1S/C16H24N4OS/c1-4-20-16(17-15(18-20)9-12-22-3)13-5-7-14(8-6-13)19(2)10-11-21/h5-8,21H,4,9-12H2,1-3H3
• InChIKey: GDBXZDMMRVETOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0682852
• LogD (pH = 7.4): 3.068701
• Log P: 3.0687063
• 摩尔折射率: 116.4122 cm^3
• 极化性: 35.90546 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.0
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8