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

• ChemBase ID: 555555
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H24N6O/c21-11-16-7-6-15(12-22-16)20(27)23-13-17-10-19-14-25(8-9-26(19)24-17)18-4-2-1-3-5-18/h6-7,10,12,18H,1-5,8-9,13-14H2,(H,23,27)
• InChIKey: QKZMCCHUNFCVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39894876
• LogD (pH = 7.4): 1.3100231
• Log P: 1.7947848
• Molar Refractivity: 113.685 cm^3
• Polarizability: 38.909496 Å^3
• Polar Surface Area: 86.84 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: 1.67
• LOG S: -3.55
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4