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

• ChemBase ID: 723697
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c12n(nc(c1)CNC(=O)c1c3nccnc3ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C19H20N6O2/c1-13(26)24-8-3-9-25-15(12-24)10-14(23-25)11-22-19(27)16-4-2-5-17-18(16)21-7-6-20-17/h2,4-7,10H,3,8-9,11-12H2,1H3,(H,22,27)
• InChIKey: SHMIWHJSUWVHGN-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-5-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxaline-5-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41610533
• LogD (pH = 7.4): -0.41607362
• Log P: -0.41607317
• Molar Refractivity: 110.0071 cm^3
• Polarizability: 38.66476 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: 0.6
• LOG S: -2.37
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3