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

• ChemBase编号: 631003
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1(c(nc(n1)COc1ccccc1)C(SC)C)CC(=O)O
• Canonical SMILES: CSC(c1nc(nn1CC(=O)O)COc1ccccc1)C
• InChI: InChI=1S/C14H17N3O3S/c1-10(21-2)14-15-12(16-17(14)8-13(18)19)9-20-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)
• InChIKey: UWRWLEVOOWHNSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.420733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.413544
• LogD (pH = 7.4): -0.9581748
• Log P: 2.4842165
• 摩尔折射率: 92.2214 cm^3
• 极化性: 31.182276 Å^3
• 极化表面积: 77.24 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: 2.04
• LOG S: -2.79
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7