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

• ChemBase编号: 501814
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(nc(n(n1)CCO)CCSC)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCSC)C(c1ccccc1)O
• InChI: InChI=1S/C14H19N3O2S/c1-20-10-7-12-15-14(16-17(12)8-9-18)13(19)11-5-3-2-4-6-11/h2-6,13,18-19H,7-10H2,1H3
• InChIKey: QSYFAOQQSMQZQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.397218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7712346
• LogD (pH = 7.4): 1.7712772
• Log P: 1.7712822
• 摩尔折射率: 92.6342 cm^3
• 极化性: 31.037197 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.23
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 7