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

• ChemBase编号: 755386
• 分子式: C14H18N4O5S
• 平均质量: 354.38152
• 单一同位素质量: 354.0997907
• SMILES: n1(c(nc(n1)CCOC)c1cc(S(=O)(=O)N)ccc1C)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)c1cc(ccc1C)S(=O)(=O)N)CC(=O)O
• InChI: InChI=1S/C14H18N4O5S/c1-9-3-4-10(24(15,21)22)7-11(9)14-16-12(5-6-23-2)17-18(14)8-13(19)20/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)(H2,15,21,22)
• InChIKey: NTPBEQUXVLBSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-(2-methyl-5-sulfamoylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(2-methoxyethyl)-5-(2-methyl-5-sulfamoylphenyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-[5-(aminosulfonyl)-2-methylphenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3208249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2791133
• LogD (pH = 7.4): -2.5768332
• Log P: 0.76229715
• 摩尔折射率: 108.298 cm^3
• 极化性: 34.0206 Å^3
• 极化表面积: 137.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.77
• 极化表面积: 137.4 Å^2
• 可自由旋转的化学键: 7