1-ethyl-2-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 702025
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c1(c2n(c3cc(n4cnnc4)ccc3)ccn2)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H17N7/c1-2-26-18-9-4-3-8-17(18)24-20(26)19-21-10-11-27(19)16-7-5-6-15(12-16)25-13-22-23-14-25/h3-14H,2H2,1H3
• InChIKey: CETMGSBKZSJGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-{1-[3-(1,2,4-triazol-4-yl)phenyl]imidazol-2-yl}-1,3-benzodiazole
• Synonyms: 1-ethyl-2-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7713199
• LogD (pH = 7.4): 2.8076932
• Log P: 2.8081806
• Molar Refractivity: 145.7938 cm^3
• Polarizability: 41.177334 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -5.35
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4