5-(2,3-dimethylphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase ID: 338660
• Molecular Formular: C22H22N4
• Molecular Mass: 342.43688
• Monoisotopic Mass: 342.18444672
• SMILES: c1(c(ncn1CCc1c[nH]nc1)c1ccccc1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)c1n(cnc1c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H22N4/c1-16-7-6-10-20(17(16)2)22-21(19-8-4-3-5-9-19)23-15-26(22)12-11-18-13-24-25-14-18/h3-10,13-15H,11-12H2,1-2H3,(H,24,25)
• InChIKey: JGTNEIJATSAKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dimethylphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 5-(2,3-dimethylphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]imidazole
• Synonyms: 4-{2-[5-(2,3-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.775438
• LogD (pH = 7.4): 5.0184107
• Log P: 5.0229154
• Molar Refractivity: 106.8248 cm^3
• Polarizability: 42.639423 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -5.28
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5