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

• ChemBase ID: 660967
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)CCOc1ccccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-22(11-14-28-21-9-5-2-6-10-21)23-16-18-15-20-17-25(12-13-26(20)24-18)19-7-3-1-4-8-19/h2,5-6,9-10,15,19H,1,3-4,7-8,11-14,16-17H2,(H,23,27)
• InChIKey: OMGPWJUUYATFSZ-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-phenoxypropanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-phenoxypropanamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47651652
• LogD (pH = 7.4): 2.185489
• Log P: 2.6702526
• Molar Refractivity: 120.4833 cm^3
• Polarizability: 42.53843 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.9
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7