N-{[4-hydroxy-1-(1H-pyrazole-3-carbonyl)azepan-4-yl]methyl}benzenesulfonamide

• ChemBase ID: 470821
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)c2n[nH]cc2)CCC1)O)c1ccccc1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCCC(CC1)(O)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O4S/c22-16(15-7-10-18-20-15)21-11-4-8-17(23,9-12-21)13-19-26(24,25)14-5-2-1-3-6-14/h1-3,5-7,10,19,23H,4,8-9,11-13H2,(H,18,20)
• InChIKey: KRFIAAUGLICMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-hydroxy-1-(1H-pyrazole-3-carbonyl)azepan-4-yl]methyl}benzenesulfonamide
• IUPAC Traditional name: N-{[4-hydroxy-1-(1H-pyrazole-3-carbonyl)azepan-4-yl]methyl}benzenesulfonamide
• Synonyms: N-{[4-hydroxy-1-(1H-pyrazol-3-ylcarbonyl)-4-azepanyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942086
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.35187477
• LogD (pH = 7.4): 0.3507324
• Log P: 0.35189125
• Molar Refractivity: 97.6473 cm^3
• Polarizability: 37.70823 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.98
• LOG S: -2.43
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4