2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-1H-imidazole

• ChemBase ID: 705605
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H17N5O/c23-17(21-8-3-9-22-12-18-10-13(22)11-21)15-5-2-1-4-14(15)16-19-6-7-20-16/h1-2,4-7,10,12H,3,8-9,11H2,(H,19,20)
• InChIKey: OKEFRZHAHYIUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-1H-imidazole
• IUPAC Traditional name: 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-1H-imidazole
• Synonyms: 8-[2-(1H-imidazol-2-yl)benzoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22497524
• LogD (pH = 7.4): 0.7642531
• Log P: 0.81565356
• Molar Refractivity: 98.2242 cm^3
• Polarizability: 33.284397 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.9
• LOG S: -1.98
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2