5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 367884
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cc(c1C)C)N
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H26N4O3S/c1-4-14-10-21-22-18(14)15-6-5-7-23(11-15)19(24)16-8-12(2)13(3)17(9-16)27(20,25)26/h8-10,15H,4-7,11H2,1-3H3,(H,21,22)(H2,20,25,26)
• InChIKey: IJMMCLJODLCJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• Synonyms: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3209343
• LogD (pH = 7.4): 2.3204339
• Log P: 2.3210793
• Molar Refractivity: 107.141 cm^3
• Polarizability: 40.481403 Å^3
• Polar Surface Area: 109.15 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: 1.51
• LOG S: -3.34
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4