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

• ChemBase编号: 472447
• 分子式: C11H14N4O2S3
• 平均质量: 330.44946
• 单一同位素质量: 330.02788871
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1nc(sc1)SC
• Canonical SMILES: CSCCc1nc(n(n1)CC(=O)O)c1csc(n1)SC
• InChI: InChI=1S/C11H14N4O2S3/c1-18-4-3-8-13-10(15(14-8)5-9(16)17)7-6-20-11(12-7)19-2/h6H,3-5H2,1-2H3,(H,16,17)
• InChIKey: ADKNXIIIUHYNLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9225695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4669564
• LogD (pH = 7.4): -0.17793584
• Log P: 3.0518527
• 摩尔折射率: 104.0959 cm^3
• 极化性: 32.02094 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 1.9
• LOG S: -2.84
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7