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

• ChemBase ID: 417745
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)COc2ccccc2)CCC1)C
• Canonical SMILES: O=C(COc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(23,24)20-8-5-9-21-15(12-20)10-14(19-21)11-18-17(22)13-25-16-6-3-2-4-7-16/h2-4,6-7,10H,5,8-9,11-13H2,1H3,(H,18,22)
• InChIKey: AXLUVOKETPOYCC-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)-2-phenoxyacetamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.775164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.584166
• LogD (pH = 7.4): -0.58413976
• Log P: -0.5841378
• Molar Refractivity: 107.5073 cm^3
• Polarizability: 37.9912 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.31
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5