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

• ChemBase ID: 660112
• Molecular Formular: C16H17ClN4
• Molecular Mass: 300.78598
• Monoisotopic Mass: 300.11417424
• SMILES: c1(c2c(ncn2C)c2ccccc2)c(n(nc1CC)C)Cl
• Canonical SMILES: CCc1nn(c(c1c1n(C)cnc1c1ccccc1)Cl)C
• InChI: InChI=1S/C16H17ClN4/c1-4-12-13(16(17)21(3)19-12)15-14(18-10-20(15)2)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
• InChIKey: WLFTXRUPIIDBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1608891
• LogD (pH = 7.4): 3.2561815
• Log P: 3.2575755
• Molar Refractivity: 96.6151 cm^3
• Polarizability: 34.917515 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.65
• LOG S: -5.37
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3