4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-N-(pyridin-3-yl)benzamide

• ChemBase ID: 863438
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c2n(ccn2)CC)n(c2ccc(C(=O)Nc3cnccc3)cc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1c1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C20H18N6O/c1-2-25-12-10-22-18(25)19-23-11-13-26(19)17-7-5-15(6-8-17)20(27)24-16-4-3-9-21-14-16/h3-14H,2H2,1H3,(H,24,27)
• InChIKey: UDQHZUBDORJQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]-N-(pyridin-3-yl)benzamide
• Synonyms: 4-(1'-ethyl-1H,1'H-2,2'-biimidazol-1-yl)-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3578734
• LogD (pH = 7.4): 2.4733193
• Log P: 2.4749517
• Molar Refractivity: 135.0501 cm^3
• Polarizability: 39.13549 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.25
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5