3-[5-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 335094
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H24N4O4/c1-22-17-5-3-2-4-13(17)10-16(19(22)27)20(28)23-8-9-24-15(12-23)11-14(21-24)6-7-18(25)26/h10-11H,2-9,12H2,1H3,(H,25,26)
• InChIKey: PMQPUQFZHYMPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-{5-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8884482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3467376
• LogD (pH = 7.4): -2.9475179
• Log P: 0.274032
• Molar Refractivity: 114.9651 cm^3
• Polarizability: 38.766468 Å^3
• Polar Surface Area: 95.74 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: -0.29
• LOG S: -3.06
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 4