{2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]phenyl}methanol

• ChemBase ID: 709070
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c1(n(ncc1)C)c1cc(c2c(CO)cccc2)ccc1
• Canonical SMILES: OCc1ccccc1c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C17H16N2O/c1-19-17(9-10-18-19)14-7-4-6-13(11-14)16-8-3-2-5-15(16)12-20/h2-11,20H,12H2,1H3
• InChIKey: VDHBIKHHTZYWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]phenyl}methanol
• IUPAC Traditional name: {2-[3-(2-methylpyrazol-3-yl)phenyl]phenyl}methanol
• Synonyms: [3'-(1-methyl-1H-pyrazol-5-yl)biphenyl-2-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -3.63
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 91.9272 cm^3
• Polarizability: 33.390278 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.144355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.848087
• LogD (pH = 7.4): 2.8482065
• Log P: 2.848208