2-[1-(quinolin-8-yl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 658802
• Molecular Formular: C19H12N4
• Molecular Mass: 296.32538
• Monoisotopic Mass: 296.1061964
• SMILES: n1(c(ncc1)c1c(C#N)cccc1)c1c2ncccc2ccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1c1cccc2c1nccc2
• InChI: InChI=1S/C19H12N4/c20-13-15-5-1-2-8-16(15)19-22-11-12-23(19)17-9-3-6-14-7-4-10-21-18(14)17/h1-12H
• InChIKey: XMTRZAKUJYWPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(quinolin-8-yl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 2-[1-(quinolin-8-yl)imidazol-2-yl]benzonitrile
• Synonyms: 2-(1-quinolin-8-yl-1H-imidazol-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4767337
• LogD (pH = 7.4): 3.7691169
• Log P: 3.7749314
• Molar Refractivity: 108.7509 cm^3
• Polarizability: 36.2737 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -4.62
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2