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

• ChemBase ID: 564700
• Molecular Formular: C14H17F4N3O4
• Molecular Mass: 367.2960928
• Monoisotopic Mass: 367.11551892
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H17F4N3O4/c15-13(16)14(17,18)8-25-7-11(22)20-3-4-21-10(6-20)5-9(19-21)1-2-12(23)24/h5,13H,1-4,6-8H2,(H,23,24)
• InChIKey: HBVAKZAXRYXGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3957574
• LogD (pH = 7.4): -2.97612
• Log P: 0.266963
• Molar Refractivity: 86.8504 cm^3
• Polarizability: 28.637184 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.4
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8