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

• ChemBase编号: 680593
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1(c(nc(n1)CCSC)C1COCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1COCC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H19N3O3S/c1-23-9-7-14-17-15(11-6-8-22-10-11)19(18-14)13-5-3-2-4-12(13)16(20)21/h2-5,11H,6-10H2,1H3,(H,20,21)
• InChIKey: WTWQYHJSVUOGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.49155465
• LogD (pH = 7.4): -0.83985674
• Log P: 2.4317281
• 摩尔折射率: 90.992 cm^3
• 极化性: 34.627228 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.376371
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.15
• LOG S: -3.47
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1