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

• ChemBase编号: 416008
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c(n(nc1CCSC)CCO)Cc1cnccc1
• Canonical SMILES: OCCn1nc(nc1Cc1cccnc1)CCSC
• InChI: InChI=1S/C13H18N4OS/c1-19-8-4-12-15-13(17(16-12)6-7-18)9-11-3-2-5-14-10-11/h2-3,5,10,18H,4,6-9H2,1H3
• InChIKey: QKZBHUMLPUTQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0856452
• LogD (pH = 7.4): 1.2429835
• Log P: 1.2455287
• 摩尔折射率: 89.1391 cm^3
• 极化性: 29.445612 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 0.16
• LOG S: -1.38
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7