3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)-3-methylurea

• ChemBase ID: 709849
• Molecular Formular: C16H20FN5O3S
• Molecular Mass: 381.4251032
• Monoisotopic Mass: 381.12708875
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(cc1)F)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O3S/c1-22(9-12-8-14(20-19-12)10-3-4-10)16(23)18-15-7-11(5-6-13(15)17)21-26(2,24)25/h5-8,10,21H,3-4,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: DLBYEHYXUAWHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)-3-methylurea
• IUPAC Traditional name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)-3-methylurea
• Synonyms: N-[3-({[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]carbonyl}amino)-4-fluorophenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680849
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.57391715
• LogD (pH = 7.4): 0.57204896
• Log P: 0.57406354
• Molar Refractivity: 96.4116 cm^3
• Polarizability: 36.258797 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -3.01
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5