2-(1-benzyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 697168
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12nc(c3n(ccn3)Cc3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17-14-13(7-4-8-19-17)20-15(21-14)16-18-9-10-22(16)11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H,19,23)(H,20,21)
• InChIKey: OPAGJTVKSYWFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(1-benzylimidazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(1-benzyl-1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4871244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.731316
• LogD (pH = 7.4): 1.5768368
• Log P: 1.7954876
• Molar Refractivity: 108.0891 cm^3
• Polarizability: 32.54891 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.98
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3