1-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)piperidine

• ChemBase ID: 845383
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2)CC1)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)c[nH]n2)N1CCCCC1
• InChI: InChI=1S/C18H22N4O3S/c23-18(21-8-2-1-3-9-21)14-5-4-6-16(11-14)26(24,25)22-10-7-17-15(13-22)12-19-20-17/h4-6,11-12H,1-3,7-10,13H2,(H,19,20)
• InChIKey: KAKKSQSHBJNPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)piperidine
• IUPAC Traditional name: 1-(3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)piperidine
• Synonyms: 5-{[3-(piperidin-1-ylcarbonyl)phenyl]sulfonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2733028
• LogD (pH = 7.4): 1.2733554
• Log P: 1.2733563
• Molar Refractivity: 100.0549 cm^3
• Polarizability: 38.148533 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.83
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2