[2-(1-benzyl-1H-pyrazol-4-yl)phenyl]methanol

• ChemBase ID: 497105
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c1(cn(nc1)Cc1ccccc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O/c20-13-15-8-4-5-9-17(15)16-10-18-19(12-16)11-14-6-2-1-3-7-14/h1-10,12,20H,11,13H2
• InChIKey: WOSDRQLTVILKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-benzyl-1H-pyrazol-4-yl)phenyl]methanol
• IUPAC Traditional name: [2-(1-benzylpyrazol-4-yl)phenyl]methanol
• Synonyms: [2-(1-benzyl-1H-pyrazol-4-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0054047
• LogD (pH = 7.4): 3.005454
• Log P: 3.0054545
• Molar Refractivity: 91.5261 cm^3
• Polarizability: 31.966398 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: 2.55
• LOG S: -3.31
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4