2-[5-(1,4-dioxan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 859163
• 分子式: C11H19N3O3S
• 平均质量: 273.35186
• 单一同位素质量: 273.11471248
• SMILES: c1(nc(nn1CCO)CCSC)C1OCCOC1
• Canonical SMILES: OCCn1nc(nc1C1COCCO1)CCSC
• InChI: InChI=1S/C11H19N3O3S/c1-18-7-2-10-12-11(14(13-10)3-4-15)9-8-16-5-6-17-9/h9,15H,2-8H2,1H3
• InChIKey: GGLHZKGPQUJQLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32571712
• LogD (pH = 7.4): 0.32572865
• Log P: 0.32572883
• 摩尔折射率: 81.8473 cm^3
• 极化性: 27.081453 Å^3
• 极化表面积: 69.4 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -0.85
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 6