2-{3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]phenyl}pyridine

• ChemBase ID: 430694
• Molecular Formular: C17H13N5
• Molecular Mass: 287.31862
• Monoisotopic Mass: 287.11709544
• SMILES: c1(n(c2cc(c3ncccc3)ccc2)ccn1)c1nc[nH]c1
• Canonical SMILES: c1ccc(nc1)c1cccc(c1)n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C17H13N5/c1-2-7-19-15(6-1)13-4-3-5-14(10-13)22-9-8-20-17(22)16-11-18-12-21-16/h1-12H,(H,18,21)
• InChIKey: UAJBMDFMIKSSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]phenyl}pyridine
• IUPAC Traditional name: 2-{3-[2-(1H-imidazol-4-yl)imidazol-1-yl]phenyl}pyridine
• Synonyms: 1-(3-pyridin-2-ylphenyl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6475062
• LogD (pH = 7.4): 2.8409543
• Log P: 2.843964
• Molar Refractivity: 104.2981 cm^3
• Polarizability: 34.652744 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: 3.4
• LOG S: -4.2
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3