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

• ChemBase ID: 783290
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(ccc(c2)C)C)CCC1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-6-14(2)17(9-13)18(23)19-11-15-10-16-12-21(26(3,24)25)7-4-8-22(16)20-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,23)
• InChIKey: SIWVBENRFYQZTB-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)-2,5-dimethylbenzamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylbenzamide
• Synonyms: 2,5-dimethyl-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: 15.184505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7799475
• LogD (pH = 7.4): 0.7799755
• Log P: 0.77997583
• Molar Refractivity: 112.2981 cm^3
• Polarizability: 38.754616 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: 1.4
• LOG S: -3.14
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3