N-phenyl-5-(quinoxalin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 660467
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(nc1)cccc3)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1cnc2c(n1)cccc2)Nc1ccccc1
• InChI: InChI=1S/C22H20N6O/c29-22(25-16-6-2-1-3-7-16)21-12-18-15-27(10-11-28(18)26-21)14-17-13-23-19-8-4-5-9-20(19)24-17/h1-9,12-13H,10-11,14-15H2,(H,25,29)
• InChIKey: ZBADEJQQATYCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(quinoxalin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-(quinoxalin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-phenyl-5-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6607063
• LogD (pH = 7.4): 2.6999643
• Log P: 2.7004914
• Molar Refractivity: 122.0569 cm^3
• Polarizability: 43.166355 Å^3
• Polar Surface Area: 75.94 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: 2.23
• LOG S: -3.91
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4