2-[5-(1-acetamido-2-methylpropyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 463651
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(n(nc(n1)CCSC)c1c(C(=O)O)cccc1)C(NC(=O)C)C(C)C
• Canonical SMILES: CSCCc1nc(n(n1)c1ccccc1C(=O)O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-11(2)16(19-12(3)23)17-20-15(9-10-26-4)21-22(17)14-8-6-5-7-13(14)18(24)25/h5-8,11,16H,9-10H2,1-4H3,(H,19,23)(H,24,25)
• InChIKey: FNVSPDKQDQNLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-acetamido-2-methylpropyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[5-(1-acetamido-2-methylpropyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-{5-[1-(acetylamino)-2-methylpropyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3544939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82026243
• LogD (pH = 7.4): -0.50549936
• Log P: 2.9552612
• 摩尔折射率: 103.2893 cm^3
• 极化性: 39.629856 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 8