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

• ChemBase ID: 562044
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H16ClN5O/c17-11-2-3-13-14(6-11)20-15(19-13)7-16(23)21-4-1-5-22-10-18-8-12(22)9-21/h2-3,6,8,10H,1,4-5,7,9H2,(H,19,20)
• InChIKey: RXKYEVZNGJNUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5735665
• LogD (pH = 7.4): 1.1232942
• Log P: 1.1573664
• Molar Refractivity: 87.4117 cm^3
• Polarizability: 34.44941 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.64
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2