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

• ChemBase ID: 586459
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(n3cccc3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C20H20N4O3/c25-19(26)8-7-15-13-16-14-23(11-12-24(16)21-15)20(27)17-5-1-2-6-18(17)22-9-3-4-10-22/h1-6,9-10,13H,7-8,11-12,14H2,(H,25,26)
• InChIKey: WLOPRDDLCITULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8227894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40508288
• LogD (pH = 7.4): -1.1641328
• Log P: 2.0897992
• Molar Refractivity: 121.5915 cm^3
• Polarizability: 38.38264 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.24
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5