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

• ChemBase ID: 439417
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3c(OCC3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H19N3O4/c22-17(23)4-2-14-10-15-11-20(6-7-21(15)19-14)18(24)13-1-3-16-12(9-13)5-8-25-16/h1,3,9-10H,2,4-8,11H2,(H,22,23)
• InChIKey: KXSSQRZKORIUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8359232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66141385
• LogD (pH = 7.4): -2.2371552
• Log P: 1.0104978
• Molar Refractivity: 101.6119 cm^3
• Polarizability: 34.008736 Å^3
• Polar Surface Area: 84.66 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: 0.12
• LOG S: -3.1
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4