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

• ChemBase编号: 651486
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: n1(c(nc(n1)CCSC)c1cc(n2cnnc2)ncc1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1ccnc(c1)n1cnnc1)CC(=O)O
• InChI: InChI=1S/C14H15N7O2S/c1-24-5-3-11-18-14(21(19-11)7-13(22)23)10-2-4-15-12(6-10)20-8-16-17-9-20/h2,4,6,8-9H,3,5,7H2,1H3,(H,22,23)
• InChIKey: NERVRXAAFMOHJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6126366
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2455219
• LogD (pH = 7.4): -2.6891103
• Log P: 0.39463413
• 摩尔折射率: 123.3485 cm^3
• 极化性: 33.93458 Å^3
• 极化表面积: 111.61 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: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.79
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7