3-{1-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 700666
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(n(ccn1)CCCc1nc2c([nH]1)cccc2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nccn1CCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4O/c24-15-6-3-5-14(13-15)19-20-10-12-23(19)11-4-9-18-21-16-7-1-2-8-17(16)22-18/h1-3,5-8,10,12-13,24H,4,9,11H2,(H,21,22)
• InChIKey: BCRJVPOEWSUEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 3-{1-[3-(1H-1,3-benzodiazol-2-yl)propyl]imidazol-2-yl}phenol
• Synonyms: 3-{1-[3-(1H-benzimidazol-2-yl)propyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1556745
• LogD (pH = 7.4): 3.3628273
• Log P: 3.4092286
• Molar Refractivity: 103.2965 cm^3
• Polarizability: 37.32998 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -3.5
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5