3-[5-(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 356694
• 分子式: C16H16FN5O3S
• 平均质量: 377.3933432
• 单一同位素质量: 377.09578862
• SMILES: n1(c(nc(n1)C)c1cc(=O)n(cc1)CC)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCn1ccc(cc1=O)c1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C16H16FN5O3S/c1-3-21-7-6-11(8-15(21)23)16-19-10(2)20-22(16)14-9-12(26(18,24)25)4-5-13(14)17/h4-9H,3H2,1-2H3,(H2,18,24,25)
• InChIKey: FBTHGFQATJGWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[5-(1-ethyl-2-oxopyridin-4-yl)-3-methyl-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• 别名: 3-[5-(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5507895
• LogD (pH = 7.4): 1.5490347
• Log P: 1.5508133
• 摩尔折射率: 96.0793 cm^3
• 极化性: 36.289318 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 112.87 Å^2
• 可自由旋转的化学键: 4