2-{3-[3-(3-fluorophenyl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 515394
• Molecular Formular: C17H15FN2O
• Molecular Mass: 282.3122032
• Monoisotopic Mass: 282.11684133
• SMILES: n1c(ccn1CCO)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C17H15FN2O/c18-16-6-2-4-14(12-16)13-3-1-5-15(11-13)17-7-8-20(19-17)9-10-21/h1-8,11-12,21H,9-10H2
• InChIKey: WUKSSNKGJRTPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(3-fluorophenyl)phenyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[3-(3-fluorophenyl)phenyl]pyrazol-1-yl}ethanol
• Synonyms: 2-[3-(3'-fluoro-3-biphenylyl)-1H-pyrazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5338979
• LogD (pH = 7.4): 3.5340054
• Log P: 3.5340068
• Molar Refractivity: 91.3705 cm^3
• Polarizability: 32.937542 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.41
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4