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

• ChemBase ID: 645991
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ccc(cc2)CC)CCC1)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-14-5-7-15(8-6-14)18(23)19-12-16-11-17-13-21(26(2,24)25)9-4-10-22(17)20-16/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: CNISVANNFZKPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 4-ethyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 4-ethyl-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: 15.003415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71109486
• LogD (pH = 7.4): 0.71112275
• Log P: 0.7111231
• Molar Refractivity: 111.8579 cm^3
• Polarizability: 38.82808 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.2
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4