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

• ChemBase ID: 564348
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: c12n(nc(c1)CNC(=O)CCS(=O)(=O)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCS(=O)(=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4O3S/c1-25(23,24)10-7-17(22)18-12-14-11-16-13-20(8-9-21(16)19-14)15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,18,22)
• InChIKey: HLRBTVBCLZBLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4878407
• LogD (pH = 7.4): -0.77886796
• Log P: -0.2941045
• Molar Refractivity: 108.4121 cm^3
• Polarizability: 38.32348 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.74
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6