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

• ChemBase编号: 491905
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncnn1CC)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ncnn1CC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H22N4OS/c1-3-19-15(16-12-17-19)11-18(8-9-20)10-13-4-6-14(21-2)7-5-13/h4-7,12,20H,3,8-11H2,1-2H3
• InChIKey: YIBGFTKJDZYWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.092459
• LogD (pH = 7.4): 1.7296424
• Log P: 1.7485456
• 摩尔折射率: 100.4176 cm^3
• 极化性: 33.840282 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: 1.86
• LOG S: -2.02
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8