2-fluoro-5-[2-(quinolin-4-yl)-1H-imidazol-1-yl]benzonitrile

• ChemBase ID: 754057
• Molecular Formular: C19H11FN4
• Molecular Mass: 314.3158432
• Monoisotopic Mass: 314.09677459
• SMILES: c1(n(c2cc(C#N)c(cc2)F)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: N#Cc1cc(ccc1F)n1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C19H11FN4/c20-17-6-5-14(11-13(17)12-21)24-10-9-23-19(24)16-7-8-22-18-4-2-1-3-15(16)18/h1-11H
• InChIKey: VXBFRGWQMSDVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[2-(quinolin-4-yl)-1H-imidazol-1-yl]benzonitrile
• IUPAC Traditional name: 2-fluoro-5-[2-(quinolin-4-yl)imidazol-1-yl]benzonitrile
• Synonyms: 2-fluoro-5-(2-quinolin-4-yl-1H-imidazol-1-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5624118
• LogD (pH = 7.4): 3.9099774
• Log P: 3.9176333
• Molar Refractivity: 108.9673 cm^3
• Polarizability: 35.815395 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: 3.81
• LOG S: -5.01
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2