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

• ChemBase ID: 490062
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n1(c(c2ncc[nH]2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1c1ncc[nH]1
• InChI: InChI=1S/C12H9ClN4/c13-9-3-4-11(16-8-9)17-7-1-2-10(17)12-14-5-6-15-12/h1-8H,(H,14,15)
• InChIKey: UOATUEMJDFLHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.254448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2847395
• LogD (pH = 7.4): 2.729791
• Log P: 2.7418957
• Molar Refractivity: 86.7057 cm^3
• Polarizability: 25.681484 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.72
• LOG S: -2.45
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2