3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}benzonitrile

• ChemBase ID: 855337
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: c12n(cnc2)CCCN(C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H16N4/c16-8-13-3-1-4-14(7-13)10-18-5-2-6-19-12-17-9-15(19)11-18/h1,3-4,7,9,12H,2,5-6,10-11H2
• InChIKey: ZBKIVRIMQRVGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}benzonitrile
• IUPAC Traditional name: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}benzonitrile
• Synonyms: 3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.94352937
• LogD (pH = 7.4): 0.99536395
• Log P: 1.4088539
• Molar Refractivity: 75.5603 cm^3
• Polarizability: 28.48891 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.6
• LOG S: -0.81
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 2