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

• ChemBase ID: 732753
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(F)cccc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN3O2/c17-15-4-2-1-3-12(15)10-19-7-8-20-14(11-19)9-13(18-20)5-6-16(21)22/h1-4,9H,5-8,10-11H2,(H,21,22)
• InChIKey: QSFYBLBCTSNBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.727274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7158675
• LogD (pH = 7.4): -1.1504904
• Log P: -0.7201782
• Molar Refractivity: 91.7264 cm^3
• Polarizability: 30.539133 Å^3
• Polar Surface Area: 58.36 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: 0.88
• LOG S: -4.23
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5