2-(2H-1,2,3-benzotriazol-2-yl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one

• ChemBase ID: 666009
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C15H16N6O/c22-15(10-21-17-13-4-1-2-5-14(13)18-21)19-6-3-7-20-11-16-8-12(20)9-19/h1-2,4-5,8,11H,3,6-7,9-10H2
• InChIKey: OBHZLMXMOVYMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• Synonyms: 8-(2H-1,2,3-benzotriazol-2-ylacetyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23202632
• LogD (pH = 7.4): 0.21061671
• Log P: 0.24309106
• Molar Refractivity: 92.5344 cm^3
• Polarizability: 31.699247 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 2