5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 309191
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n12c(cnc1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)cnc2
• InChI: InChI=1S/C7H11N3/c1-2-8-4-7-5-9-6-10(7)3-1/h5-6,8H,1-4H2
• InChIKey: ROBUFWGBHVMREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

Database IDs

• CAS Number: 951627-04-6
• MDL Number: MFCD09832131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5193985
• LogD (pH = 7.4): -1.9034203
• Log P: -0.5547634
• Molar Refractivity: 39.9314 cm^3
• Polarizability: 15.219633 Å^3
• Polar Surface Area: 29.85 Å^2