4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase ID: 489019
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c(nc1)c1ccccc1)c1ccc(cc1)O
• Canonical SMILES: CCn1nc(c(c1C)Cn1cnc(c1c1ccc(cc1)O)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-4-27-17(3)21(16(2)25-27)14-26-15-24-22(18-8-6-5-7-9-18)23(26)19-10-12-20(28)13-11-19/h5-13,15,28H,4,14H2,1-3H3
• InChIKey: MORLJNGVEUHBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC Traditional name: 4-{3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-phenylimidazol-4-yl}phenol
• Synonyms: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.815807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9635782
• LogD (pH = 7.4): 4.2090096
• Log P: 4.2152615
• Molar Refractivity: 123.6741 cm^3
• Polarizability: 45.015476 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: 3.96
• LOG S: -4.72
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5