N-(2-chloro-6-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase ID: 487526
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C15H17ClN4O/c1-11-4-2-5-13(16)14(11)18-15(21)19-6-3-7-20-10-17-8-12(20)9-19/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,21)
• InChIKey: YWNWFRAGFJBMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.126672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6053132
• LogD (pH = 7.4): 2.047891
• Log P: 2.080344
• Molar Refractivity: 84.4751 cm^3
• Polarizability: 31.21014 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.42
• LOG S: -2.63
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1