3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-(pyridin-3-yl)benzamide

• ChemBase ID: 388301
• Molecular Formular: C22H15N5O
• Molecular Mass: 365.3874
• Monoisotopic Mass: 365.12766013
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C22H15N5O/c23-14-16-4-1-5-17(12-16)21-25-10-11-27(21)20-8-2-6-18(13-20)22(28)26-19-7-3-9-24-15-19/h1-13,15H,(H,26,28)
• InChIKey: IOINWQZMSXJZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-[2-(3-cyanophenyl)imidazol-1-yl]-N-(pyridin-3-yl)benzamide
• Synonyms: 3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0584235
• LogD (pH = 7.4): 3.4814203
• Log P: 3.4914892
• Molar Refractivity: 128.2062 cm^3
• Polarizability: 41.242874 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -5.1
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 4