5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-ethoxyethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 655304
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(c2c(ncn2CCOCC)c2ccccc2)c(n(nc1CC)C)Cl
• Canonical SMILES: CCOCCn1cnc(c1c1c(CC)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C19H23ClN4O/c1-4-15-16(19(20)23(3)22-15)18-17(14-9-7-6-8-10-14)21-13-24(18)11-12-25-5-2/h6-10,13H,4-5,11-12H2,1-3H3
• InChIKey: AUJSSXYTXGZCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-ethoxyethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1-(2-ethoxyethyl)-4-phenylimidazole
• Synonyms: 5-chloro-4-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]-3-ethyl-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.98
• LOG S: -6.07
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.4786384
• LogD (pH = 7.4): 3.5661426
• Log P: 3.5674078
• Molar Refractivity: 112.4072 cm^3
• Polarizability: 41.1182 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0