3-(piperidine-1-carbonyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 575658
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCCC2)ccc1)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N4O3S/c1-2-9-23-15-16(13-20-23)14-21-27(25,26)18-8-6-7-17(12-18)19(24)22-10-4-3-5-11-22/h6-8,12-13,15,21H,2-5,9-11,14H2,1H3
• InChIKey: AWPHKTZYHQIACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)-N-[(1-propylpyrazol-4-yl)methyl]benzenesulfonamide
• Synonyms: 3-(piperidin-1-ylcarbonyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.982884
• LogD (pH = 7.4): 1.981663
• Log P: 1.9829748
• Molar Refractivity: 116.915 cm^3
• Polarizability: 40.624733 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.23
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6