4-{4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazol-5-yl}phenol

• ChemBase ID: 315792
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)C(CCn1nccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1c(ncn1C(CCn1cccn1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-17(12-15-25-14-5-13-24-25)26-16-23-21(18-6-3-2-4-7-18)22(26)19-8-10-20(27)11-9-19/h2-11,13-14,16-17,27H,12,15H2,1H3
• InChIKey: RNZPUKMIZFXJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazol-5-yl}phenol
• IUPAC Traditional name: 4-{5-phenyl-3-[4-(pyrazol-1-yl)butan-2-yl]imidazol-4-yl}phenol
• Synonyms: 4-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.817221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8266466
• LogD (pH = 7.4): 4.0749555
• Log P: 4.0813046
• Molar Refractivity: 117.9449 cm^3
• Polarizability: 43.33743 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: 3.79
• LOG S: -4.47
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6