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

• ChemBase ID: 466666
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1nc3c(cc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H27N5O/c29-23(22-11-10-17-6-4-5-9-21(17)25-22)24-15-18-14-20-16-27(12-13-28(20)26-18)19-7-2-1-3-8-19/h4-6,9-11,14,19H,1-3,7-8,12-13,15-16H2,(H,24,29)
• InChIKey: MSBNVKMYLSAZDI-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-2-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoline-2-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1202782
• LogD (pH = 7.4): 2.8292544
• Log P: 3.3140156
• Molar Refractivity: 124.0416 cm^3
• Polarizability: 44.59505 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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