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

• ChemBase编号: 455654
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: n1(c(nnc1SCC(=O)O)CN(S(=O)(=O)C)C)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H18N4O4S2/c1-10-6-4-5-7-11(10)18-12(8-17(2)24(3,21)22)15-16-14(18)23-9-13(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)
• InChIKey: QKOYLGWGEOVQRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.540927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4489688
• LogD (pH = 7.4): -2.8583064
• Log P: 0.50499296
• 摩尔折射率: 103.4701 cm^3
• 极化性: 36.47934 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.73
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 6