N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine

• ChemBase ID: 666551
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc3c(nc2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H20N6O2S/c1-26(24,25)22-7-4-8-23-14(12-22)9-13(21-23)10-19-17-11-18-15-5-2-3-6-16(15)20-17/h2-3,5-6,9,11H,4,7-8,10,12H2,1H3,(H,19,20)
• InChIKey: SSBDUCIMYFAUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}quinoxalin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.951406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07076989
• LogD (pH = 7.4): 0.07187087
• Log P: 0.07188493
• Molar Refractivity: 110.1403 cm^3
• Polarizability: 39.222576 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.27
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3