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

• ChemBase ID: 487609
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c18-13-1-4-16(5-2-13)24-10-9-20-7-8-21-15(12-20)11-14(19-21)3-6-17(22)23/h1-2,4-5,11H,3,6-10,12H2,(H,22,23)
• InChIKey: FCDPGPAQDDWNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7746294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5580624
• LogD (pH = 7.4): -1.3630296
• Log P: -0.53600776
• Molar Refractivity: 97.666 cm^3
• Polarizability: 33.088524 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -4.84
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7