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

• ChemBase编号: 676621
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)CN(S(=O)(=O)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H16N4O4S2/c1-16(23(2,20)21)8-11-14-15-13(22-9-12(18)19)17(11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: XKVGGXWABPGOFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4499793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.050217
• LogD (pH = 7.4): -3.3987489
• Log P: -0.0084284255
• 摩尔折射率: 98.4289 cm^3
• 极化性: 34.724583 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.2
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 6