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

• ChemBase ID: 657868
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(c2n(c3c(cc(NS(=O)(=O)C)cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1cc(ccc1n1ccnc1c1nn2c(c1)CNCC2)NS(=O)(=O)C
• InChI: InChI=1S/C17H20N6O2S/c1-12-9-13(21-26(2,24)25)3-4-16(12)22-7-6-19-17(22)15-10-14-11-18-5-8-23(14)20-15/h3-4,6-7,9-10,18,21H,5,8,11H2,1-2H3
• InChIKey: AAIFBBSFSHDLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.455875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5639589
• LogD (pH = 7.4): 0.20133308
• Log P: 0.7682765
• Molar Refractivity: 130.5203 cm^3
• Polarizability: 39.645767 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.34
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 3