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

• ChemBase ID: 680363
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2)CC1)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c[nH]n2)N1CCCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(20-8-1-2-9-20)13-3-5-15(6-4-13)25(23,24)21-10-7-16-14(12-21)11-18-19-16/h3-6,11H,1-2,7-10,12H2,(H,18,19)
• InChIKey: JGFNNSOZPBPAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)pyrrolidine
• Synonyms: 5-{[4-(1-pyrrolidinylcarbonyl)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): 0.8287341
• LogD (pH = 7.4): 0.82878673
• Log P: 0.8287876
• Molar Refractivity: 95.4539 cm^3
• Polarizability: 36.316395 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: 0.54
• LOG S: -2.29
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2