1-ethyl-5-{4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase ID: 691405
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1sccc1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C19H19N5S/c1-2-24-19(20-13-22-24)18-17(15-7-4-3-5-8-15)21-14-23(18)11-10-16-9-6-12-25-16/h3-9,12-14H,2,10-11H2,1H3
• InChIKey: LDHMIDXYYYVPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-{5-phenyl-3-[2-(thiophen-2-yl)ethyl]imidazol-4-yl}-1,2,4-triazole
• Synonyms: 1-ethyl-5-{4-phenyl-1-[2-(2-thienyl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.04184
• LogD (pH = 7.4): 4.0799503
• Log P: 4.080463
• Molar Refractivity: 122.8468 cm^3
• Polarizability: 39.67279 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.61
• LOG S: -5.68
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6