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

• ChemBase ID: 497343
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc(NC(=O)C)ccc1)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C18H20N4O4/c1-12(23)19-14-4-2-3-13(9-14)18(26)21-7-8-22-16(11-21)10-15(20-22)5-6-17(24)25/h2-4,9-10H,5-8,11H2,1H3,(H,19,23)(H,24,25)
• InChIKey: YPWGEKSLDMEKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8083675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3327968
• LogD (pH = 7.4): -2.8947237
• Log P: 0.36599088
• Molar Refractivity: 106.7021 cm^3
• Polarizability: 35.348007 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.19
• LOG S: -2.09
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5