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

• ChemBase编号: 647760
• 分子式: C16H19FN6O2S
• 平均质量: 378.4244632
• 单一同位素质量: 378.1274231
• SMILES: n1(c(nc(n1)CC)CCc1cn(nc1)C)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCc1nn(c(n1)CCc1cnn(c1)C)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H19FN6O2S/c1-3-15-20-16(7-4-11-9-19-22(2)10-11)23(21-15)14-8-12(26(18,24)25)5-6-13(14)17/h5-6,8-10H,3-4,7H2,1-2H3,(H2,18,24,25)
• InChIKey: YTDQXHPFECXEEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.751444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0797582
• LogD (pH = 7.4): 2.07837
• Log P: 2.0801375
• 摩尔折射率: 107.8864 cm^3
• 极化性: 36.84846 Å^3
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.75
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 6