2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}benzonitrile

• ChemBase ID: 620655
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H12N4O2S/c14-7-11-3-1-2-4-13(11)20(18,19)17-6-5-16-10-15-8-12(16)9-17/h1-4,8,10H,5-6,9H2
• InChIKey: SCHGQHZRJBUNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}benzonitrile
• IUPAC Traditional name: 2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}benzonitrile
• Synonyms: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylsulfonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0104179
• LogD (pH = 7.4): 0.42965204
• Log P: 0.46088025
• Molar Refractivity: 74.1035 cm^3
• Polarizability: 28.676094 Å^3
• Polar Surface Area: 78.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.42
• LOG S: -1.93
• Polar Surface Area: 78.99 Å^2
• Rotatable Bonds: 1