2-{[(3-ethoxyphenyl)methyl]({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino}ethan-1-ol

• ChemBase ID: 851478
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n1(nccc1)c1ccc(CN(Cc2cc(OCC)ccc2)CCO)cc1
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H25N3O2/c1-2-26-21-6-3-5-19(15-21)17-23(13-14-25)16-18-7-9-20(10-8-18)24-12-4-11-22-24/h3-12,15,25H,2,13-14,16-17H2,1H3
• InChIKey: HONQSDMEJNBNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl]({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl]({[4-(pyrazol-1-yl)phenyl]methyl})amino}ethanol
• Synonyms: 2-{(3-ethoxybenzyl)[4-(1H-pyrazol-1-yl)benzyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48229867
• LogD (pH = 7.4): 2.2515838
• Log P: 3.233969
• Molar Refractivity: 105.0791 cm^3
• Polarizability: 40.88764 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -3.9
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9