1-[5-(1H-1,3-benzodiazol-1-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 433301
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: n1(cnc2c1cccc2)c1cc2nc([nH]c2cc1)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)n1cnc2c1cccc2)O
• InChI: InChI=1S/C16H14N4O/c1-10(21)16-18-12-7-6-11(8-14(12)19-16)20-9-17-13-4-2-3-5-15(13)20/h2-10,21H,1H3,(H,18,19)
• InChIKey: UCCZFZLPJWAYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-1,3-benzodiazol-1-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(1,3-benzodiazol-1-yl)-1H-1,3-benzodiazol-2-yl]ethanol
• Synonyms: 1-(1'H-1,5'-bibenzimidazol-2'-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.921154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0681977
• LogD (pH = 7.4): 2.2982833
• Log P: 2.3019776
• Molar Refractivity: 89.5094 cm^3
• Polarizability: 33.61716 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -4.23
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2