2-{[5-(4-hydroxyphenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 451790
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)c1ccc(cc1)O
• InChI: InChI=1S/C17H15N3O3S/c1-11-4-2-3-5-14(11)20-16(12-6-8-13(21)9-7-12)18-19-17(20)24-10-15(22)23/h2-9,21H,10H2,1H3,(H,22,23)
• InChIKey: WOFDHYQLCMWGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-hydroxyphenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(4-hydroxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(4-hydroxyphenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): 1.9995083
• LogD (pH = 7.4): 0.3384615
• Log P: 3.4897015
• 摩尔折射率: 114.8107 cm^3
• 极化性: 36.432816 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0213857
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.88
• LOG S: -3.18
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2