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

• ChemBase ID: 341104
• Molecular Formular: C21H15N5
• Molecular Mass: 337.3773
• Monoisotopic Mass: 337.13274551
• SMILES: c1(n(c2ccc(c3nc4c([nH]3)cccc4)cc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1c1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H15N5/c1-2-6-19-18(5-1)24-20(25-19)15-7-9-17(10-8-15)26-13-12-23-21(26)16-4-3-11-22-14-16/h1-14H,(H,24,25)
• InChIKey: IBRNFQOPOKBKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.627476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3429208
• LogD (pH = 7.4): 3.844992
• Log P: 3.8545365
• Molar Refractivity: 130.9632 cm^3
• Polarizability: 41.527405 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -5.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3