2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

• ChemBase ID: 6000
• Molecular Formular: C25H20N4O
• Molecular Mass: 392.4525
• Monoisotopic Mass: 392.16371128
• SMILES: c1cc(OCc2ccc3ccccc3n2)ccc1c1c(c[nH]n1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)Cc1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
• InChIKey: RQDDHVVAAJVVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
• IUPAC Traditional name: 2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
• Synonyms: 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

Database IDs

• PubChem SID: 160969425; 99444855
• PubChem CID: 44141871

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.835663
• LogD (pH = 7.4): 4.9881144
• Log P: 4.9905553
• Molar Refractivity: 116.5648 cm^3
• Polarizability: 47.38428 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.83
• LOG S: -5.33
• Solubility (Water): 1.82e-03 g/l

DETAILS

DrugBank - DB08384

Drug information: experimental