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

• ChemBase ID: 599028
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc(OCC)ccc1)C2
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16-5-3-4-13(10-16)18(24)20-8-9-21-15(12-20)11-14(19-21)6-7-17(22)23/h3-5,10-11H,2,6-9,12H2,1H3,(H,22,23)
• InChIKey: OWMHSGAZBWRQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8056002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37407184
• LogD (pH = 7.4): -1.9345853
• Log P: 1.3274173
• Molar Refractivity: 103.0509 cm^3
• Polarizability: 34.799793 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.29
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6