(4-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol

• ChemBase ID: 330271
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ccc(cc2)CO)cn(nc1)CC
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-2-26-14-20(12-24-26)22-21(19-6-4-3-5-7-19)23-16-25(22)13-17-8-10-18(15-27)11-9-17/h3-12,14,16,27H,2,13,15H2,1H3
• InChIKey: RRVYHCROTMKWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}phenyl)methanol
• Synonyms: (4-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.292391
• LogD (pH = 7.4): 3.4186099
• Log P: 3.4205453
• Molar Refractivity: 118.7679 cm^3
• Polarizability: 43.357277 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.49
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6