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

• ChemBase ID: 495734
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-12-16-5-4-15(27-2)10-17(16)28-19(12)20(26)22-7-8-23-14(11-22)9-13(21-23)3-6-18(24)25/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,24,25)
• InChIKey: LKWWLMRYOQNVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.713618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22823605
• LogD (pH = 7.4): -1.739171
• Log P: 1.5631552
• Molar Refractivity: 112.0621 cm^3
• Polarizability: 39.095867 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -3.29
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 5