N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 480565
• Molecular Formular: C17H26N6O2S
• Molecular Mass: 378.49234
• Monoisotopic Mass: 378.1837951
• SMILES: S(=O)(=O)(c1cn(nc1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H26N6O2S/c1-21-13-17(11-18-21)26(24,25)19-10-14-9-16-12-22(7-8-23(16)20-14)15-5-3-2-4-6-15/h9,11,13,15,19H,2-8,10,12H2,1H3
• InChIKey: OSUSEDDZSZDVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrazole-4-sulfonamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.145856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2391196
• LogD (pH = 7.4): 0.4628139
• Log P: 0.74646014
• Molar Refractivity: 122.4752 cm^3
• Polarizability: 39.025272 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -1.53
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4