1-ethyl-5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-4-sulfonamide

• ChemBase ID: 768829
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-3-23-16(2)19(14-20-23)26(24,25)21-18-10-7-12-22(15-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,18,21H,3,7,10-13,15H2,1-2H3
• InChIKey: RAXWBNOAGAEIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-ethyl-5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazole-4-sulfonamide
• Synonyms: 1-ethyl-5-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22993158
• LogD (pH = 7.4): 1.8883632
• Log P: 2.1320124
• Molar Refractivity: 116.5122 cm^3
• Polarizability: 40.99354 Å^3
• Polar Surface Area: 67.23 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: 2.9
• LOG S: -3.41
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6