1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 687326
• 分子式: C13H17FN6O3S
• 平均质量: 356.3758832
• 单一同位素质量: 356.10668765
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(Cn2ncnc2)C)c(cc1)F)C
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C13H17FN6O3S/c1-9(6-20-8-15-7-16-20)17-13(21)18-12-5-10(3-4-11(12)14)19-24(2,22)23/h3-5,7-9,19H,6H2,1-2H3,(H2,17,18,21)
• InChIKey: JHFGQJAOGYQQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-{4-fluoro-3-[({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.683128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.42369914
• LogD (pH = 7.4): -0.42544073
• Log P: -0.42343587
• 摩尔折射率: 97.9793 cm^3
• 极化性: 32.5804 Å^3
• 极化表面积: 118.01 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: 3
• Log P: 0.0
• LOG S: -3.11
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5