1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-(pentan-2-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 860414
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)Cc1n(cnc1)CCOC
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)Cc1cncn1CCOC)C
• InChI: InChI=1S/C21H28N4O/c1-4-8-17(2)21-20(18-9-6-5-7-10-18)23-16-25(21)14-19-13-22-15-24(19)11-12-26-3/h5-7,9-10,13,15-17H,4,8,11-12,14H2,1-3H3
• InChIKey: ZURCSPXNCDDTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-(pentan-2-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-(pentan-2-yl)-4-phenylimidazole
• Synonyms: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-(1-methylbutyl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7195628
• LogD (pH = 7.4): 3.6918561
• Log P: 3.7904263
• Molar Refractivity: 105.4061 cm^3
• Polarizability: 41.553764 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -4.71
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 9