N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 543550
• Molecular Formular: C17H30N4O2S
• Molecular Mass: 354.5107
• Monoisotopic Mass: 354.20894722
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H30N4O2S/c1-2-21-14-17(12-18-21)24(22,23)19-15-8-7-11-20(13-15)16-9-5-3-4-6-10-16/h12,14-16,19H,2-11,13H2,1H3
• InChIKey: OUDGBVLEOBAIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-1-ethylpyrazole-4-sulfonamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-1-ethyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.205667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5702456
• LogD (pH = 7.4): 1.1735278
• Log P: 2.0014021
• Molar Refractivity: 107.6101 cm^3
• Polarizability: 38.20201 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -3.44
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4