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

• ChemBase ID: 633246
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CCO
• InChI: InChI=1S/C20H23N3O2/c24-12-10-23(11-13-25)15-19-14-21-22-20(19)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,14,24-25H,10-13,15H2,(H,21,22)
• InChIKey: HIHYQDKKEYZCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethanol
• Synonyms: 2,2'-({[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}imino)diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24674642
• LogD (pH = 7.4): 1.5212033
• Log P: 2.5189235
• Molar Refractivity: 100.7731 cm^3
• Polarizability: 41.08875 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.14
• LOG S: -3.33
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 8