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

• ChemBase ID: 545223
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(C(=O)N2Cc3c(n[nH]c3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(20-10-7-16-14(12-20)11-18-19-16)13-3-5-15(6-4-13)25(23,24)21-8-1-2-9-21/h3-6,11H,1-2,7-10,12H2,(H,18,19)
• InChIKey: BQSHIEWBKDLPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}benzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}benzenesulfonyl)pyrrolidine
• Synonyms: 5-[4-(1-pyrrolidinylsulfonyl)benzoyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8287333
• LogD (pH = 7.4): 0.82878673
• Log P: 0.8287876
• Molar Refractivity: 95.4539 cm^3
• Polarizability: 36.3165 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: 0.44
• LOG S: -2.2
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2