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

• ChemBase ID: 460742
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12n(nc(c1)CNC(=O)COCc1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)COCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-15(24)22-8-5-9-23-18(12-22)10-17(21-23)11-20-19(25)14-26-13-16-6-3-2-4-7-16/h2-4,6-7,10H,5,8-9,11-14H2,1H3,(H,20,25)
• InChIKey: DFSMBYQDOAPPHY-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)-2-(benzyloxy)acetamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(benzyloxy)acetamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(benzyloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04575699
• LogD (pH = 7.4): -0.04572956
• Log P: -0.045728598
• Molar Refractivity: 109.0102 cm^3
• Polarizability: 37.53406 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.31
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6