methyl 5-(4-acetamidobenzenesulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 617436
• Molecular Formular: C17H20N4O5S
• Molecular Mass: 392.4295
• Monoisotopic Mass: 392.11544076
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H20N4O5S/c1-12(22)18-13-4-6-15(7-5-13)27(24,25)20-8-3-9-21-14(11-20)10-16(19-21)17(23)26-2/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,22)
• InChIKey: JWYGHLSWULUEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-acetamidobenzenesulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-acetamidobenzenesulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{[4-(acetylamino)phenyl]sulfonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.477362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41443527
• LogD (pH = 7.4): 0.41443512
• Log P: 0.41443548
• Molar Refractivity: 110.8155 cm^3
• Polarizability: 38.07265 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -3.13
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4