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

• ChemBase ID: 687326
• Molecular Formular: C13H17FN6O3S
• Molecular Mass: 356.3758832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• Synonyms: N-{4-fluoro-3-[({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683128
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.42369914
• LogD (pH = 7.4): -0.42544073
• Log P: -0.42343587
• Molar Refractivity: 97.9793 cm^3
• Polarizability: 32.5804 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.0
• LOG S: -3.11
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5