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

• ChemBase编号: 678866
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(nc(nn1CCO)CCSC)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1c1ccncc1)CCSC
• InChI: InChI=1S/C12H16N4OS/c1-18-9-4-11-14-12(16(15-11)7-8-17)10-2-5-13-6-3-10/h2-3,5-6,17H,4,7-9H2,1H3
• InChIKey: YSRWHJBPCWECJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2734612
• LogD (pH = 7.4): 1.2826325
• Log P: 1.2827508
• 摩尔折射率: 95.0781 cm^3
• 极化性: 28.353191 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.82
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6