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

• ChemBase ID: 624458
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: n1n(ccc1c1cc(c2cc3c(nc2)cccc3)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1cnc2c(c1)cccc2)O
• InChI: InChI=1S/C22H21N3O/c1-2-20(26)15-25-11-10-22(24-25)18-8-5-7-16(12-18)19-13-17-6-3-4-9-21(17)23-14-19/h3-14,20,26H,2,15H2,1H3
• InChIKey: PLPXFQJTHUMAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4736657
• LogD (pH = 7.4): 4.4878726
• Log P: 4.488057
• Molar Refractivity: 114.0182 cm^3
• Polarizability: 43.774906 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: 4.28
• LOG S: -5.36
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5