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

• ChemBase ID: 424268
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H28N4O3S/c1-2-3-10-25(23,24)18-12-15-11-16-13-20(8-5-9-21(16)19-15)17(22)14-6-4-7-14/h11,14,18H,2-10,12-13H2,1H3
• InChIKey: GTZHOHYGKPUONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-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): 0.59936935
• LogD (pH = 7.4): 0.5982504
• Log P: 0.5994118
• Molar Refractivity: 107.5428 cm^3
• Polarizability: 38.023067 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.55
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6