2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 843442
• Molecular Formular: C18H14N4
• Molecular Mass: 286.33056
• Monoisotopic Mass: 286.12184647
• SMILES: c1(c2n(c3ncccc3)ccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1cccn1c1ccccn1
• InChI: InChI=1S/C18H14N4/c1-2-7-14(8-3-1)17-18(21-13-20-17)15-9-6-12-22(15)16-10-4-5-11-19-16/h1-13H,(H,20,21)
• InChIKey: OTJIMEZPTKNNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(5-phenyl-3H-imidazol-4-yl)pyrrol-1-yl]pyridine
• Synonyms: 2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.434237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4658923
• LogD (pH = 7.4): 3.7092693
• Log P: 3.7133827
• Molar Refractivity: 96.5772 cm^3
• Polarizability: 35.59254 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.29
• LOG S: -4.95
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3