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

• ChemBase ID: 718933
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C16H19FN4O3S/c1-12(22)20-7-4-8-21-14(11-20)9-13(19-21)10-18-25(23,24)16-6-3-2-5-15(16)17/h2-3,5-6,9,18H,4,7-8,10-11H2,1H3
• InChIKey: JZRKEWMDRLAPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-fluorobenzenesulfonamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.13657214
• Log P: 0.15618667
• Molar Refractivity: 101.9106 cm^3
• Polarizability: 35.151413 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.680194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15590522

供应商提供(Chembridge)

• Log P: -0.01
• LOG S: -3.17
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1