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

• ChemBase编号: 638090
• 分子式: C11H21N3O2S
• 平均质量: 259.36834
• 单一同位素质量: 259.13544793
• SMILES: n1c(n(nc1CCSC)CCO)COC(C)C
• Canonical SMILES: OCCn1nc(nc1COC(C)C)CCSC
• InChI: InChI=1S/C11H21N3O2S/c1-9(2)16-8-11-12-10(4-7-17-3)13-14(11)5-6-15/h9,15H,4-8H2,1-3H3
• InChIKey: RSRWTAVBIPGNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2038716
• LogD (pH = 7.4): 1.203887
• Log P: 1.2038872
• 摩尔折射率: 82.1949 cm^3
• 极化性: 27.065653 Å^3
• 极化表面积: 60.17 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: 0.6
• LOG S: -1.6
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8