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

• ChemBase ID: 660605
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)coc2c1cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1coc2c1cccc2
• InChI: InChI=1S/C18H17N3O4/c22-17(23)6-5-12-9-13-10-20(7-8-21(13)19-12)18(24)15-11-25-16-4-2-1-3-14(15)16/h1-4,9,11H,5-8,10H2,(H,22,23)
• InChIKey: NPMYVBSNMGFGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-benzofuran-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-benzofuran-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(1-benzofuran-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49294758
• LogD (pH = 7.4): -2.0102334
• Log P: 1.287404
• Molar Refractivity: 100.6802 cm^3
• Polarizability: 34.797974 Å^3
• Polar Surface Area: 88.57 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: 0.04
• LOG S: -3.02
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 4