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

• ChemBase ID: 679269
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: c12n(cnc2)CCCN(C(=O)NCCc2c(F)cccc2)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)NCCc1ccccc1F
• InChI: InChI=1S/C16H19FN4O/c17-15-5-2-1-4-13(15)6-7-19-16(22)20-8-3-9-21-12-18-10-14(21)11-20/h1-2,4-5,10,12H,3,6-9,11H2,(H,19,22)
• InChIKey: KJQDLQKKXMXLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6261146
• LogD (pH = 7.4): 1.0687002
• Log P: 1.1011456
• Molar Refractivity: 82.6547 cm^3
• Polarizability: 30.922026 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.59
• LOG S: -2.76
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3