2-{4-[3-fluoro-5-(propan-2-yloxy)phenyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 778731
• Molecular Formular: C14H17FN2O2
• Molecular Mass: 264.2953832
• Monoisotopic Mass: 264.12740601
• SMILES: c1(cn(nc1)CCO)c1cc(cc(c1)F)OC(C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(F)cc(c1)OC(C)C
• InChI: InChI=1S/C14H17FN2O2/c1-10(2)19-14-6-11(5-13(15)7-14)12-8-16-17(9-12)3-4-18/h5-10,18H,3-4H2,1-2H3
• InChIKey: KEROEHOOUXJAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-fluoro-5-(propan-2-yloxy)phenyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-fluoro-5-isopropoxyphenyl)pyrazol-1-yl]ethanol
• Synonyms: 2-[4-(3-fluoro-5-isopropoxyphenyl)-1H-pyrazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3982115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1165905
• LogD (pH = 7.4): 2.1166422
• Log P: 2.116643
• Molar Refractivity: 82.2369 cm^3
• Polarizability: 28.160118 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.02
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5