N-(1-propanoylazepan-3-yl)-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 678997
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NC1CN(C(=O)CC)CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCC(=O)N1CCCCC(C1)NS(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H24N4O3S/c1-2-18(23)21-12-4-3-6-15(14-21)20-26(24,25)17-9-7-16(8-10-17)22-13-5-11-19-22/h5,7-11,13,15,20H,2-4,6,12,14H2,1H3
• InChIKey: LAXZSOQZZCQQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-propanoylazepan-3-yl)-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(1-propanoylazepan-3-yl)-4-(pyrazol-1-yl)benzenesulfonamide
• Synonyms: N-(1-propionylazepan-3-yl)-4-(1H-pyrazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.66289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7449191
• LogD (pH = 7.4): 1.7447684
• Log P: 1.744979
• Molar Refractivity: 100.2037 cm^3
• Polarizability: 39.74579 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.52
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4