4-[4-(4-methyl-1H-pyrazol-1-yl)phenyl]phenol

• ChemBase ID: 471282
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: n1(ncc(c1)C)c1ccc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)n1ncc(c1)C
• InChI: InChI=1S/C16H14N2O/c1-12-10-17-18(11-12)15-6-2-13(3-7-15)14-4-8-16(19)9-5-14/h2-11,19H,1H3
• InChIKey: HHDIXRWTYLMXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methyl-1H-pyrazol-1-yl)phenyl]phenol
• IUPAC Traditional name: 4-[4-(4-methylpyrazol-1-yl)phenyl]phenol
• Synonyms: 4'-(4-methyl-1H-pyrazol-1-yl)biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9160783
• LogD (pH = 7.4): 3.9149923
• Log P: 3.9161458
• Molar Refractivity: 76.578 cm^3
• Polarizability: 30.81322 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.77
• LOG S: -3.67
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2