N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoxaline-6-carboxamide

• ChemBase ID: 601904
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc2nccnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H16N6O/c23-16(11-1-2-14-15(7-11)19-4-3-18-14)20-9-12-8-13-10-17-5-6-22(13)21-12/h1-4,7-8,17H,5-6,9-10H2,(H,20,23)
• InChIKey: PMXRDVDTXQMOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1809175
• LogD (pH = 7.4): -0.5125764
• Log P: -0.08597519
• Molar Refractivity: 95.5758 cm^3
• Polarizability: 33.366894 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.83
• LOG S: -2.05
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3