4-phenyl-5-(2-phenylethyl)-1-(prop-2-yn-1-yl)-1H-imidazole

• ChemBase ID: 863003
• Molecular Formular: C20H18N2
• Molecular Mass: 286.37032
• Monoisotopic Mass: 286.14699859
• SMILES: n1c(c(n(c1)CC#C)CCc1ccccc1)c1ccccc1
• Canonical SMILES: C#CCn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18N2/c1-2-15-22-16-21-20(18-11-7-4-8-12-18)19(22)14-13-17-9-5-3-6-10-17/h1,3-12,16H,13-15H2
• InChIKey: IPQXNIFDFASUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(2-phenylethyl)-1-(prop-2-yn-1-yl)-1H-imidazole
• IUPAC Traditional name: 4-phenyl-5-(2-phenylethyl)-1-(prop-2-yn-1-yl)imidazole
• Synonyms: 4-phenyl-5-(2-phenylethyl)-1-prop-2-yn-1-yl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0778146
• LogD (pH = 7.4): 4.621117
• Log P: 4.640067
• Molar Refractivity: 90.6236 cm^3
• Polarizability: 35.777504 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.1
• LOG S: -4.79
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 6