3-[(2-methoxyethyl)sulfamoyl]-5-(3-methyl-1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase编号: 369639
• 分子式: C13H16N4O5S
• 平均质量: 340.35494
• 单一同位素质量: 340.08414063
• SMILES: S(=O)(=O)(c1cc(n2nc(nc2)C)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1cnc(n1)C)C(=O)O
• InChI: InChI=1S/C13H16N4O5S/c1-9-14-8-17(16-9)11-5-10(13(18)19)6-12(7-11)23(20,21)15-3-4-22-2/h5-8,15H,3-4H2,1-2H3,(H,18,19)
• InChIKey: DQJWLIPMLVZZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methyl-1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methyl-1,2,4-triazol-1-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(3-methyl-1H-1,2,4-triazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6106067
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7272749
• LogD (pH = 7.4): -3.215486
• Log P: 0.043667164
• 摩尔折射率: 83.5725 cm^3
• 极化性: 32.246777 Å^3
• 极化表面积: 123.41 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: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.04
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 6