3-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]benzonitrile

• ChemBase ID: 678043
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: n1cn(cc1)Cc1cnc(c2cc(C#N)ccc2)cc1
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C16H12N4/c17-9-13-2-1-3-15(8-13)16-5-4-14(10-19-16)11-20-7-6-18-12-20/h1-8,10,12H,11H2
• InChIKey: FLZCOZXEATXACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)pyridin-2-yl]benzonitrile
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9134496
• LogD (pH = 7.4): 2.41048
• Log P: 2.4744244
• Molar Refractivity: 76.851 cm^3
• Polarizability: 30.41855 Å^3
• Polar Surface Area: 54.5 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: 1.95
• LOG S: -3.03
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 3