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

• ChemBase ID: 856193
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C2)C(=O)C
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C14H24N4O3S/c1-3-4-8-22(20,21)15-10-13-9-14-11-17(12(2)19)6-5-7-18(14)16-13/h9,15H,3-8,10-11H2,1-2H3
• InChIKey: TVJASDBGCXILQY-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)butane-1-sulfonamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9196415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6249953
• LogD (pH = 7.4): -0.6261145
• Log P: -0.62495315
• Molar Refractivity: 95.5426 cm^3
• Polarizability: 33.24387 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.78
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5