2-(2-chloro-6-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1H-imidazole

• ChemBase ID: 557902
• Molecular Formular: C16H16ClFN4O
• Molecular Mass: 334.7758432
• Monoisotopic Mass: 334.09966705
• SMILES: c1(n(Cc2n(cnc2)CCOC)ccn1)c1c(Cl)cccc1F
• Canonical SMILES: COCCn1cncc1Cn1ccnc1c1c(F)cccc1Cl
• InChI: InChI=1S/C16H16ClFN4O/c1-23-8-7-22-11-19-9-12(22)10-21-6-5-20-16(21)15-13(17)3-2-4-14(15)18/h2-6,9,11H,7-8,10H2,1H3
• InChIKey: QCOJNUAILXPTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}imidazole
• Synonyms: 2-(2-chloro-6-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7642834
• LogD (pH = 7.4): 2.4681714
• Log P: 2.5526736
• Molar Refractivity: 97.4174 cm^3
• Polarizability: 33.29978 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.01
• LOG S: -2.96
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6