5-[(2E)-but-2-en-2-yl]-4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazole

• ChemBase ID: 631912
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: n1c(c(n(c1)CC#C)/C(=C/C)/C)c1ccccc1
• Canonical SMILES: C#CCn1cnc(c1/C(=C/C)/C)c1ccccc1
• InChI: InChI=1S/C16H16N2/c1-4-11-18-12-17-15(16(18)13(3)5-2)14-9-7-6-8-10-14/h1,5-10,12H,11H2,2-3H3/b13-5+
• InChIKey: VQBWCUQEGBTNMY-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-but-2-en-2-yl]-4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazole
• IUPAC Traditional name: 5-[(2E)-but-2-en-2-yl]-4-phenyl-1-(prop-2-yn-1-yl)imidazole
• Synonyms: 5-[(1E)-1-methylprop-1-en-1-yl]-4-phenyl-1-prop-2-yn-1-yl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4167597
• LogD (pH = 7.4): 3.6773596
• Log P: 3.6823435
• Molar Refractivity: 75.7732 cm^3
• Polarizability: 29.841751 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.84
• LOG S: -4.2
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4