2-{5-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 687054
• Molecular Formular: C16H14F3N5O
• Molecular Mass: 349.3104696
• Monoisotopic Mass: 349.11504475
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H14F3N5O/c17-16(18,19)8-24-15(20-14(23-24)9-5-6-9)12-7-11(21-22-12)10-3-1-2-4-13(10)25/h1-4,7,9,25H,5-6,8H2,(H,21,22)
• InChIKey: RQRRMFFNPAJBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-{5-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.004166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8461246
• LogD (pH = 7.4): 3.8356242
• Log P: 3.8462908
• Molar Refractivity: 107.0208 cm^3
• Polarizability: 32.426815 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -2.77
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5