methyl 5-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 773866
• Molecular Formular: C17H15N5O4
• Molecular Mass: 353.3321
• Monoisotopic Mass: 353.11240399
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H15N5O4/c1-26-17(25)13-8-10-9-21(6-7-22(10)20-13)16(24)14-15(23)19-12-5-3-2-4-11(12)18-14/h2-5,8H,6-7,9H2,1H3,(H,19,23)
• InChIKey: IUSRHCOGNRSGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(3-oxo-4H-quinoxaline-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.919094
• LogD (pH = 7.4): 0.91899157
• Log P: 0.9190956
• Molar Refractivity: 105.4429 cm^3
• Polarizability: 33.976826 Å^3
• Polar Surface Area: 105.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -3.1
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 3