N-(3-ethylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase ID: 447908
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H20N4O/c1-2-13-5-3-6-14(9-13)18-16(21)19-7-4-8-20-12-17-10-15(20)11-19/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H,18,21)
• InChIKey: MXABSYGWBSHNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC Traditional name: N-(3-ethylphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• Synonyms: N-(3-ethylphenyl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4458373
• LogD (pH = 7.4): 1.8884221
• Log P: 1.9208679
• Molar Refractivity: 84.2713 cm^3
• Polarizability: 31.147926 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.45
• LOG S: -2.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2