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

• ChemBase ID: 631514
• Molecular Formular: C17H17F4N3O2
• Molecular Mass: 371.3293928
• Monoisotopic Mass: 371.12568968
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(C(F)(F)F)c(cc1)F)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H17F4N3O2/c18-15-3-1-11(7-14(15)17(19,20)21)9-23-5-6-24-13(10-23)8-12(22-24)2-4-16(25)26/h1,3,7-8H,2,4-6,9-10H2,(H,25,26)
• InChIKey: YCIXJRVWIRCORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7961624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2383867
• LogD (pH = 7.4): -0.31623954
• Log P: 0.23724106
• Molar Refractivity: 97.7001 cm^3
• Polarizability: 31.805216 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -5.23
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6