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

• ChemBase ID: 783619
• Molecular Formular: C16H28N4O4S
• Molecular Mass: 372.48292
• Monoisotopic Mass: 372.1831264
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCCCCOC)CCC1)C
• Canonical SMILES: COCCCCCC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H28N4O4S/c1-24-10-5-3-4-7-16(21)17-12-14-11-15-13-19(25(2,22)23)8-6-9-20(15)18-14/h11H,3-10,12-13H2,1-2H3,(H,17,21)
• InChIKey: PHUWPOBJHDMUQV-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)-6-methoxyhexanamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methoxyhexanamide
• Synonyms: 6-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}hexanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8603798
• LogD (pH = 7.4): -0.860352
• Log P: -0.8603516
• Molar Refractivity: 106.655 cm^3
• Polarizability: 37.635887 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.97
• LOG S: -2.4
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8