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

• ChemBase编号: 593184
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: n1(c(nnc1SCC(=O)O)C(OC)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COC(c1nnc(n1c1cc(C)ccc1OC)SCC(=O)O)C
• InChI: InChI=1S/C15H19N3O4S/c1-9-5-6-12(22-4)11(7-9)18-14(10(2)21-3)16-17-15(18)23-8-13(19)20/h5-7,10H,8H2,1-4H3,(H,19,20)
• InChIKey: ULZLEFHUIZEPJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8463917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47066316
• LogD (pH = 7.4): -1.1121584
• Log P: 2.1285326
• 摩尔折射率: 99.5794 cm^3
• 极化性: 34.339943 Å^3
• 极化表面积: 86.47 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.34
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7