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

• ChemBase编号: 464013
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: n1(c(nnc1SCC(=O)O)c1[nH]ncc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1c1[nH]ncc1)C
• InChI: InChI=1S/C15H15N5O3S/c1-9-3-4-12(23-2)11(7-9)20-14(10-5-6-16-17-10)18-19-15(20)24-8-13(21)22/h3-7H,8H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: WZSRUZUBHWTVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.797733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15226465
• LogD (pH = 7.4): -1.406739
• Log P: 1.8597807
• 摩尔折射率: 112.8579 cm^3
• 极化性: 35.19328 Å^3
• 极化表面积: 105.92 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: 1.8
• LOG S: -2.87
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6