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

• ChemBase ID: 321503
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1ccncc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C16H18N4O3/c21-15(9-12-3-5-17-6-4-12)19-7-8-20-14(11-19)10-13(18-20)1-2-16(22)23/h3-6,10H,1-2,7-9,11H2,(H,22,23)
• InChIKey: KRZYXHOXJCXHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8184175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6037477
• LogD (pH = 7.4): -3.188986
• Log P: -1.0853866
• Molar Refractivity: 93.7336 cm^3
• Polarizability: 31.600368 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -0.75
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5