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

• ChemBase编号: 824698
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(c(nnc1SCC(=O)O)C(OCC)C)c1c(C)cccc1
• Canonical SMILES: CCOC(c1nnc(n1c1ccccc1C)SCC(=O)O)C
• InChI: InChI=1S/C15H19N3O3S/c1-4-21-11(3)14-16-17-15(22-9-13(19)20)18(14)12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3,(H,19,20)
• InChIKey: BKEJKVOUPQGDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8748543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0126035
• LogD (pH = 7.4): -0.58362657
• Log P: 2.643012
• 摩尔折射率: 97.8648 cm^3
• 极化性: 33.633747 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.67
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7