[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide

• ChemBase ID: 425893
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(c2n(c3cc(CS(=O)(=O)N)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: NS(=O)(=O)Cc1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O2S/c17-25(23,24)11-12-2-1-3-13(8-12)21-6-5-19-16(21)15-9-14-10-18-4-7-22(14)20-15/h1-3,5-6,8-9,18H,4,7,10-11H2,(H2,17,23,24)
• InChIKey: JSGDAKWFHZQCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: [3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]methanesulfonamide
• Synonyms: 1-{3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.162375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.082553
• LogD (pH = 7.4): -0.31708953
• Log P: 0.24988295
• Molar Refractivity: 125.5412 cm^3
• Polarizability: 37.888615 Å^3
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -1.76
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 4