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

• ChemBase编号: 572391
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1(nc(nc1C)CSc1ccccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1C)CSc1ccccc1)O
• InChI: InChI=1S/C14H19N3OS/c1-3-12(18)9-17-11(2)15-14(16-17)10-19-13-7-5-4-6-8-13/h4-8,12,18H,3,9-10H2,1-2H3
• InChIKey: KBZHABSSQXISGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.725368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6022708
• LogD (pH = 7.4): 2.6025357
• Log P: 2.602539
• 摩尔折射率: 90.8411 cm^3
• 极化性: 30.399118 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.0
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6