N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase ID: 757439
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H22N4O3S2/c22-17(16-13-5-1-6-14(13)19-20-16)21-8-2-4-12(11-21)10-18-26(23,24)15-7-3-9-25-15/h3,7,9,12,18H,1-2,4-6,8,10-11H2,(H,19,20)
• InChIKey: GDGBNWMUWRKOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• Synonyms: N-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8210391
• LogD (pH = 7.4): 1.8061993
• Log P: 1.8212365
• Molar Refractivity: 100.7184 cm^3
• Polarizability: 38.601406 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.53
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4