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

• ChemBase ID: 570122
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(nc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H27N5O/c29-23(18-12-17-6-4-5-9-22(17)24-14-18)25-15-19-13-21-16-27(10-11-28(21)26-19)20-7-2-1-3-8-20/h4-6,9,12-14,20H,1-3,7-8,10-11,15-16H2,(H,25,29)
• InChIKey: RENNVQLMMLKHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.057573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73305315
• LogD (pH = 7.4): 2.4433866
• Log P: 2.9281654
• Molar Refractivity: 124.4136 cm^3
• Polarizability: 44.590588 Å^3
• Polar Surface Area: 63.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.44
• Polar Surface Area: 63.05 Å^2