N-[2-methoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide

• ChemBase ID: 348974
• Molecular Formular: C17H20N6O3S
• Molecular Mass: 388.4441
• Monoisotopic Mass: 388.13175953
• SMILES: c1(c2n(c3cc(NS(=O)(=O)C)c(cc3)OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O3S/c1-26-16-4-3-12(9-14(16)21-27(2,24)25)22-7-6-19-17(22)15-10-13-11-18-5-8-23(13)20-15/h3-4,6-7,9-10,18,21H,5,8,11H2,1-2H3
• InChIKey: VWSFQTOGGLVBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[2-methoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]methanesulfonamide
• Synonyms: N-{2-methoxy-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5232344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2056262
• LogD (pH = 7.4): -0.55799896
• Log P: -0.42881128
• Molar Refractivity: 131.9423 cm^3
• Polarizability: 40.415337 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -2.28
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 4