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

• ChemBase编号: 617850
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: c1(nc(nn1CCO)CCSC)c1oc(cc1)CO
• Canonical SMILES: OCCn1nc(nc1c1ccc(o1)CO)CCSC
• InChI: InChI=1S/C12H17N3O3S/c1-19-7-4-11-13-12(15(14-11)5-6-16)10-3-2-9(8-17)18-10/h2-3,16-17H,4-8H2,1H3
• InChIKey: KBYBBIQUTKAWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68690634
• LogD (pH = 7.4): 0.6869097
• Log P: 0.68691
• 摩尔折射率: 96.3193 cm^3
• 极化性: 28.631807 Å^3
• 极化表面积: 84.31 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -0.99
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7