N,N-diethyl-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}benzene-1-sulfonamide

• ChemBase编号: 230799
• 分子式: C19H19F3N4O2S2
• 平均质量: 456.5049696
• 单一同位素质量: 456.09015253
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1cccc(c1)C(F)(F)F)S)CC
• InChI: InChI=1S/C19H19F3N4O2S2/c1-3-25(4-2)30(27,28)16-10-5-7-13(11-16)17-23-24-18(29)26(17)15-9-6-8-14(12-15)19(20,21)22/h5-12H,3-4H2,1-2H3,(H,24,29)
• InChIKey: QLYCRAKDGTZRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}benzene-1-sulfonamide
• IUPAC传统名: N,N-diethyl-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}benzenesulfonamide
• 别名: N,N-Diethyl-3-[5-mercapto-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonamide

登记号

• MDL号: MFCD03949050
• PubChem SID: 164286709
• PubChem CID: 2341188

理论计算性质

• Acid pKa: 7.1491523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8175082
• LogD (pH = 7.4): 3.4037793
• Log P: 3.8269
• 摩尔折射率: 134.2295 cm^3
• 极化性: 43.53845 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.876

产品相关信息

• 纯度: 95%