2-[3-(pyridin-4-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 585703
• Molecular Formular: C13H12F4N4O3
• Molecular Mass: 348.2529928
• Monoisotopic Mass: 348.08455314
• SMILES: n1c(nn(c1COCC(C(F)F)(F)F)CC(=O)O)c1ccncc1
• Canonical SMILES: FC(C(COCc1nc(nn1CC(=O)O)c1ccncc1)(F)F)F
• InChI: InChI=1S/C13H12F4N4O3/c14-12(15)13(16,17)7-24-6-9-19-11(8-1-3-18-4-2-8)20-21(9)5-10(22)23/h1-4,12H,5-7H2,(H,22,23)
• InChIKey: PHNSLKCIEILERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(pyridin-4-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-pyridin-4-yl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8312016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36523175
• LogD (pH = 7.4): -1.9421577
• Log P: 1.0576609
• Molar Refractivity: 93.5968 cm^3
• Polarizability: 27.314743 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -2.79
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8