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

• ChemBase ID: 340698
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: c1(c2c(C(=O)NCCc3ncccc3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCCc1ccccn1
• InChI: InChI=1S/C17H16N4O/c22-17(21-10-8-13-5-3-4-9-18-13)15-7-2-1-6-14(15)16-19-11-12-20-16/h1-7,9,11-12H,8,10H2,(H,19,20)(H,21,22)
• InChIKey: XQUHDFQIZMKBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-(2-pyridin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1689167
• LogD (pH = 7.4): 1.7595757
• Log P: 1.7791477
• Molar Refractivity: 94.7224 cm^3
• Polarizability: 32.624355 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -0.45
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5