3-[5-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 699468
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4O4/c24-17-10-16(20-15-4-2-1-3-14(15)17)19(27)22-7-8-23-13(11-22)9-12(21-23)5-6-18(25)26/h1-4,9-10H,5-8,11H2,(H,20,24)(H,25,26)
• InChIKey: GUEOVFOZEXKTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-{5-[(4-oxo-1,4-dihydro-2-quinolinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8884249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5464726
• LogD (pH = 7.4): -2.1991777
• Log P: 1.0750083
• Molar Refractivity: 110.8489 cm^3
• Polarizability: 36.41676 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.56
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 4