3-[1-(2-methylpropyl)-4-phenyl-1H-imidazol-5-yl]pyridine

• ChemBase ID: 596982
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)CC(C)C
• Canonical SMILES: CC(Cn1cnc(c1c1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3/c1-14(2)12-21-13-20-17(15-7-4-3-5-8-15)18(21)16-9-6-10-19-11-16/h3-11,13-14H,12H2,1-2H3
• InChIKey: IYHOOQCRDOJZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methylpropyl)-4-phenyl-1H-imidazol-5-yl]pyridine
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-5-phenylimidazol-4-yl]pyridine
• Synonyms: 3-(1-isobutyl-4-phenyl-1H-imidazol-5-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4976106
• LogD (pH = 7.4): 3.7019837
• Log P: 3.7053847
• Molar Refractivity: 85.2747 cm^3
• Polarizability: 35.609505 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.63
• LOG S: -4.32
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4