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

• ChemBase ID: 540115
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(occ3)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-22(17-6-7-21-16(12-17)8-11-28-21)23-14-18-13-20-15-25(9-10-26(20)24-18)19-4-2-1-3-5-19/h6-8,11-13,19H,1-5,9-10,14-15H2,(H,23,27)
• InChIKey: RKBYGAVWMHRWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7359009
• LogD (pH = 7.4): 2.4448726
• Log P: 2.929634
• Molar Refractivity: 119.3334 cm^3
• Polarizability: 42.338486 Å^3
• Polar Surface Area: 63.3 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: 2.98
• LOG S: -4.5
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4