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

• ChemBase ID: 583256
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-5-3-6-14(9-13)17(22)18-11-15-10-16-12-20(25(2,23)24)7-4-8-21(16)19-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,18,22)
• InChIKey: QLORSCIRQDCCKJ-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)-3-methylbenzamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylbenzamide
• Synonyms: 3-methyl-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: 14.871533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2665262
• LogD (pH = 7.4): 0.2665541
• Log P: 0.26655447
• Molar Refractivity: 107.2569 cm^3
• Polarizability: 36.995148 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.65
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3