N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxaline-6-carboxamide

• ChemBase ID: 353161
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nccnc3cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H20N6O2/c1-13(26)24-7-2-8-25-16(12-24)10-15(23-25)11-22-19(27)14-3-4-17-18(9-14)21-6-5-20-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,22,27)
• InChIKey: NLBXSRWOIGPJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4161193
• LogD (pH = 7.4): -0.4160738
• Log P: -0.41607317
• Molar Refractivity: 110.0071 cm^3
• Polarizability: 38.660404 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: -0.49
• LOG S: -2.75
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3