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

• ChemBase编号: 451386
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1c1ccc(cc1)O)C
• InChI: InChI=1S/C18H17N3O4S/c1-11-3-8-15(25-2)14(9-11)21-17(12-4-6-13(22)7-5-12)19-20-18(21)26-10-16(23)24/h3-9,22H,10H2,1-2H3,(H,23,24)
• InChIKey: UAJJUTQRVLLVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9052782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.729924
• LogD (pH = 7.4): 0.116529465
• Log P: 3.3320303
• 摩尔折射率: 121.2739 cm^3
• 极化性: 38.96224 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.4
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6