3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 604992
• 分子式: C16H17FN6O2S
• 平均质量: 376.4085832
• 单一同位素质量: 376.11177303
• SMILES: n1(c(nc(n1)CC)c1cc(ncc1)NC)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCc1nc(n(n1)c1cc(ccc1F)S(=O)(=O)N)c1ccnc(c1)NC
• InChI: InChI=1S/C16H17FN6O2S/c1-3-14-21-16(10-6-7-20-15(8-10)19-2)23(22-14)13-9-11(26(18,24)25)4-5-12(13)17/h4-9H,3H2,1-2H3,(H,19,20)(H2,18,24,25)
• InChIKey: RWPKKJJZFKZHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide
• 别名: 3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0972965
• LogD (pH = 7.4): 2.2984793
• Log P: 2.3036144
• 摩尔折射率: 108.6714 cm^3
• 极化性: 37.464924 Å^3
• 极化表面积: 115.79 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: 2
• Log P: 2.41
• LOG S: -4.0
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 5