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

• ChemBase编号: 615996
• 分子式: C13H15FN4O4S2
• 平均质量: 374.4110032
• 单一同位素质量: 374.0518752
• SMILES: n1(c(nnc1SCC(=O)O)CN(S(=O)(=O)C)C)c1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1F)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H15FN4O4S2/c1-17(24(2,21)22)7-11-15-16-13(23-8-12(19)20)18(11)10-6-4-3-5-9(10)14/h3-6H,7-8H2,1-2H3,(H,19,20)
• InChIKey: QESZGIQDTTWGMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.489208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8695182
• LogD (pH = 7.4): -3.2448337
• Log P: 0.13427351
• 摩尔折射率: 98.6453 cm^3
• 极化性: 34.497166 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: -0.45
• LOG S: -2.46
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 6