2-[4-(4-phenylphenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 423524
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c1(cn(nc1)CCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCn1ncc(c1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H16N2O/c20-11-10-19-13-17(12-18-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13,20H,10-11H2
• InChIKey: JJDNNCAAOKLODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-phenylphenyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-phenylphenyl)pyrazol-1-yl]ethanol
• Synonyms: 2-(4-biphenyl-4-yl-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0054011
• LogD (pH = 7.4): 3.0054538
• Log P: 3.0054545
• Molar Refractivity: 91.5261 cm^3
• Polarizability: 33.40363 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: 3.15
• LOG S: -3.82
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4