2-[5-(4-methanesulfonylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 837690
• 分子式: C12H13N3O4S
• 平均质量: 295.31432
• 单一同位素质量: 295.06267691
• SMILES: n1(c(nc(n1)C)c1ccc(S(=O)(=O)C)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C12H13N3O4S/c1-8-13-12(15(14-8)7-11(16)17)9-3-5-10(6-4-9)20(2,18)19/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: RGIGWSBNLHJKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methanesulfonylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-methanesulfonylphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-methyl-5-[4-(methylsulfonyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.007409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8633608
• LogD (pH = 7.4): -2.910724
• Log P: 0.4342893
• 摩尔折射率: 93.9497 cm^3
• 极化性: 28.54298 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.13
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 4