4-methoxy-3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 672534
• 分子式: C12H13F3N4O3S
• 平均质量: 350.3168296
• 单一同位素质量: 350.06604596
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)c1cc(S(=O)(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1nc(nn1CC(F)(F)F)C)S(=O)(=O)N
• InChI: InChI=1S/C12H13F3N4O3S/c1-7-17-11(19(18-7)6-12(13,14)15)9-5-8(23(16,20)21)3-4-10(9)22-2/h3-5H,6H2,1-2H3,(H2,16,20,21)
• InChIKey: NXRFNBWRLGCIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: 4-methoxy-3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.30346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6579678
• LogD (pH = 7.4): 1.6575077
• Log P: 1.6580033
• 摩尔折射率: 97.9327 cm^3
• 极化性: 29.217382 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 5