{2-[5-(pyridin-4-yl)-1H-pyrazol-4-yl]phenyl}methanol

• ChemBase ID: 526549
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(c([nH]nc1)c1ccncc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1cn[nH]c1c1ccncc1
• InChI: InChI=1S/C15H13N3O/c19-10-12-3-1-2-4-13(12)14-9-17-18-15(14)11-5-7-16-8-6-11/h1-9,19H,10H2,(H,17,18)
• InChIKey: JSGOOWFFXGVARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(pyridin-4-yl)-1H-pyrazol-4-yl]phenyl}methanol
• IUPAC Traditional name: {2-[3-(pyridin-4-yl)-2H-pyrazol-4-yl]phenyl}methanol
• Synonyms: [2-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4227705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4407763
• LogD (pH = 7.4): 1.5059408
• Log P: 1.5068594
• Molar Refractivity: 74.5543 cm^3
• Polarizability: 30.67962 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3