2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-methylethane-1-sulfonamide

• ChemBase ID: 838237
• Molecular Formular: C15H16FN5O2S
• Molecular Mass: 349.3832432
• Monoisotopic Mass: 349.100874
• SMILES: n12c(nc(cc1NCCS(=O)(=O)NC)c1c(F)cccc1)ccn2
• Canonical SMILES: CNS(=O)(=O)CCNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C15H16FN5O2S/c1-17-24(22,23)9-8-18-15-10-13(11-4-2-3-5-12(11)16)20-14-6-7-19-21(14)15/h2-7,10,17-18H,8-9H2,1H3
• InChIKey: QVCQYNWEEDMTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-methylethanesulfonamide
• Synonyms: 2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6569195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0598737
• LogD (pH = 7.4): 1.0598885
• Log P: 1.0599102
• Molar Refractivity: 99.3197 cm^3
• Polarizability: 35.006264 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5