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

• ChemBase ID: 820618
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C13H13N5/c1-2-11(8-14-4-1)3-6-18-7-5-16-13(18)12-9-15-10-17-12/h1-2,4-5,7-10H,3,6H2,(H,15,17)
• InChIKey: OREBCVBRQUQVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7037366
• LogD (pH = 7.4): 1.1578673
• Log P: 1.1660643
• Molar Refractivity: 78.8046 cm^3
• Polarizability: 26.453707 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -0.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4