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

• ChemBase ID: 688635
• Molecular Formular: C19H14N6
• Molecular Mass: 326.35466
• Monoisotopic Mass: 326.12799448
• SMILES: c1(n(c2cc(c3nc4c([nH]3)cccc4)ccc2)ccn1)c1ncc[nH]1
• Canonical SMILES: c1cc(cc(c1)n1ccnc1c1ncc[nH]1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H14N6/c1-2-7-16-15(6-1)23-17(24-16)13-4-3-5-14(12-13)25-11-10-22-19(25)18-20-8-9-21-18/h1-12H,(H,20,21)(H,23,24)
• InChIKey: VXXFDBPDAKGEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[2-(1H-imidazol-2-yl)imidazol-1-yl]phenyl}-1H-1,3-benzodiazole
• Synonyms: 1-[3-(1H-benzimidazol-2-yl)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Polarizability: 38.475178 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.986818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0731251
• LogD (pH = 7.4): 3.327321
• Log P: 3.3312838
• Molar Refractivity: 136.0403 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -4.82