2-{5-[1-hydroxy-3-(methylsulfanyl)propyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 787298
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1(c(nc(n1)C)C(CCSC)O)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCC(c1nc(nn1c1ccccc1C(=O)O)C)O
• InChI: InChI=1S/C14H17N3O3S/c1-9-15-13(12(18)7-8-21-2)17(16-9)11-6-4-3-5-10(11)14(19)20/h3-6,12,18H,7-8H2,1-2H3,(H,19,20)
• InChIKey: XRJAQMMJNNYCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.351741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18334861
• LogD (pH = 7.4): -1.5075089
• Log P: 1.9538441
• 摩尔折射率: 83.1999 cm^3
• 极化性: 31.680193 Å^3
• 极化表面积: 88.24 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: 2
• Log P: 2.11
• LOG S: -3.24
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6