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

• ChemBase ID: 482098
• Molecular Formular: C16H19ClN4O2S
• Molecular Mass: 366.86566
• Monoisotopic Mass: 366.09172455
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1c(Cl)cccc1)N1CCCC1
• Canonical SMILES: Clc1ccccc1c1n[nH]c2c1CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H19ClN4O2S/c17-14-6-2-1-5-12(14)16-13-11-21(10-7-15(13)18-19-16)24(22,23)20-8-3-4-9-20/h1-2,5-6H,3-4,7-11H2,(H,18,19)
• InChIKey: MULROIAZDIHFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}pyrrolidine
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]pyrrolidine
• Synonyms: 3-(2-chlorophenyl)-5-(pyrrolidin-1-ylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7061112
• LogD (pH = 7.4): 1.7061627
• Log P: 1.7061634
• Molar Refractivity: 95.1359 cm^3
• Polarizability: 38.23655 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.7
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1