4-[4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-yl]pyridine

• ChemBase ID: 628756
• Molecular Formular: C17H15N3
• Molecular Mass: 261.3211
• Monoisotopic Mass: 261.1265975
• SMILES: n1c(c(n(c1)CC=C)c1ccncc1)c1ccccc1
• Canonical SMILES: C=CCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C17H15N3/c1-2-12-20-13-19-16(14-6-4-3-5-7-14)17(20)15-8-10-18-11-9-15/h2-11,13H,1,12H2
• InChIKey: QIOUNUOPACVLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-yl]pyridine
• IUPAC Traditional name: 4-[5-phenyl-3-(prop-2-en-1-yl)imidazol-4-yl]pyridine
• Synonyms: 4-(1-allyl-4-phenyl-1H-imidazol-5-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.916565
• LogD (pH = 7.4): 3.1876876
• Log P: 3.1923313
• Molar Refractivity: 80.6932 cm^3
• Polarizability: 33.622475 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: 2.95
• LOG S: -3.62
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4