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

• ChemBase ID: 821495
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(OCC)ccc2)CCC1)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-3-26-17-7-4-6-14(10-17)18(23)19-12-15-11-16-13-21(27(2,24)25)8-5-9-22(16)20-15/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,19,23)
• InChIKey: AFUKPPZXSZJIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 3-ethoxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 3-ethoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.047758467
• LogD (pH = 7.4): -0.04773063
• Log P: -0.047730234
• Molar Refractivity: 113.4275 cm^3
• Polarizability: 39.611767 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: 0.65
• LOG S: -2.62
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5