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

• ChemBase编号: 458340
• 分子式: C16H16FN5O3S
• 平均质量: 377.3933432
• 单一同位素质量: 377.09578862
• SMILES: c1(n(c2cc(S(=O)(=O)N)ccc2F)nc(n1)CC)c1c(=O)n(ccc1)C
• Canonical SMILES: CCc1nc(n(n1)c1cc(ccc1F)S(=O)(=O)N)c1cccn(c1=O)C
• InChI: InChI=1S/C16H16FN5O3S/c1-3-14-19-15(11-5-4-8-21(2)16(11)23)22(20-14)13-9-10(26(18,24)25)6-7-12(13)17/h4-9H,3H2,1-2H3,(H2,18,24,25)
• InChIKey: ZECMZQWXISTHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9639775
• LogD (pH = 7.4): 1.9622173
• Log P: 1.9640005
• 摩尔折射率: 96.0327 cm^3
• 极化性: 36.288033 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