1-{3-[3-(quinolin-2-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase ID: 831100
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: n1n(ccc1c1cc(c2nc3c(cc2)cccc3)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1ccc2c(n1)cccc2)O
• InChI: InChI=1S/C22H21N3O/c1-2-19(26)15-25-13-12-22(24-25)18-8-5-7-17(14-18)21-11-10-16-6-3-4-9-20(16)23-21/h3-14,19,26H,2,15H2,1H3
• InChIKey: SBPBRYIOWHNDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(quinolin-2-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{3-[3-(quinolin-2-yl)phenyl]pyrazol-1-yl}butan-2-ol
• Synonyms: 1-{3-[3-(2-quinolinyl)phenyl]-1H-pyrazol-1-yl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8665752
• LogD (pH = 7.4): 4.873814
• Log P: 4.873907
• Molar Refractivity: 113.6462 cm^3
• Polarizability: 43.77664 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -5.54
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5