4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 379409
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1(c(ncc1)c1ccncc1)Cc1cnccc1
• Canonical SMILES: n1ccc(cc1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C14H12N4/c1-2-12(10-16-5-1)11-18-9-8-17-14(18)13-3-6-15-7-4-13/h1-10H,11H2
• InChIKey: OJNOYMZQEXKUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]pyridine
• Synonyms: 3-[(2-pyridin-4-yl-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6674853
• LogD (pH = 7.4): 1.3722423
• Log P: 1.3923503
• Molar Refractivity: 79.3099 cm^3
• Polarizability: 26.981697 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.52
• LOG S: -0.07
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3