1-{4-[2-(3-chlorophenyl)-1H-imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 689497
• Molecular Formular: C16H11ClN6
• Molecular Mass: 322.75174
• Monoisotopic Mass: 322.07337206
• SMILES: c1(n(c2ccc(n3nnnc3)cc2)ccn1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nccn1c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H11ClN6/c17-13-3-1-2-12(10-13)16-18-8-9-22(16)14-4-6-15(7-5-14)23-11-19-20-21-23/h1-11H
• InChIKey: DJOLEWBBAWGVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-chlorophenyl)-1H-imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{4-[2-(3-chlorophenyl)imidazol-1-yl]phenyl}-1,2,3,4-tetrazole
• Synonyms: 1-{4-[2-(3-chlorophenyl)-1H-imidazol-1-yl]phenyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.995963
• LogD (pH = 7.4): 3.3928893
• Log P: 3.4026496
• Molar Refractivity: 110.8477 cm^3
• Polarizability: 34.86499 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.09
• LOG S: -5.05
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3