5-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]naphthalen-2-ol

• ChemBase ID: 342259
• Molecular Formular: C16H12N4O
• Molecular Mass: 276.29268
• Monoisotopic Mass: 276.10111102
• SMILES: n1(c(c2nc[nH]c2)ncc1)c1c2c(cc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc2c(c1)cccc2n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C16H12N4O/c21-12-4-5-13-11(8-12)2-1-3-15(13)20-7-6-18-16(20)14-9-17-10-19-14/h1-10,21H,(H,17,19)
• InChIKey: ZNSAIAQEQTUQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 5-[2-(1H-imidazol-4-yl)imidazol-1-yl]naphthalen-2-ol
• Synonyms: 5-(1H,1'H-2,4'-biimidazol-1-yl)-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.758972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5492437
• LogD (pH = 7.4): 2.7099957
• Log P: 2.7144723
• Molar Refractivity: 100.1219 cm^3
• Polarizability: 32.673996 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: 3.48
• LOG S: -3.61
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2