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

• ChemBase编号: 550380
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: n1c(nn(c1CCSC)CC(=O)O)c1ccncc1
• Canonical SMILES: CSCCc1nc(nn1CC(=O)O)c1ccncc1
• InChI: InChI=1S/C12H14N4O2S/c1-19-7-4-10-14-12(9-2-5-13-6-3-9)15-16(10)8-11(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)
• InChIKey: DMIWMDJFJOGDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.876181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29326847
• LogD (pH = 7.4): -1.8359853
• Log P: 1.1150931
• 摩尔折射率: 94.9962 cm^3
• 极化性: 28.356583 Å^3
• 极化表面积: 80.9 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: 1.07
• LOG S: -1.75
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6