2-(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)ethan-1-ol

• ChemBase ID: 779655
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: n1(c(ncc1)c1cc(n2nccc2)ccc1)c1c(CCO)cccc1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H18N4O/c25-14-9-16-5-1-2-8-19(16)23-13-11-21-20(23)17-6-3-7-18(15-17)24-12-4-10-22-24/h1-8,10-13,15,25H,9,14H2
• InChIKey: UBYJICONZRFHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}phenyl)ethanol
• Synonyms: 2-(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.861039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9599555
• LogD (pH = 7.4): 3.3584807
• Log P: 3.3683105
• Molar Refractivity: 119.0406 cm^3
• Polarizability: 39.039444 Å^3
• Polar Surface Area: 55.87 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: 3.46
• LOG S: -4.56
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5