N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-5-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 499082
• Molecular Formular: C18H32N4O2S
• Molecular Mass: 368.53728
• Monoisotopic Mass: 368.22459728
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H32N4O2S/c1-3-22-15(2)18(13-19-22)25(23,24)20-16-9-8-12-21(14-16)17-10-6-4-5-7-11-17/h13,16-17,20H,3-12,14H2,1-2H3
• InChIKey: IMYUWQXAOMRGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-5-methyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-5-methylpyrazole-4-sulfonamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-1-ethyl-5-methyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3844476
• LogD (pH = 7.4): 1.3573307
• Log P: 2.2549498
• Molar Refractivity: 112.7598 cm^3
• Polarizability: 39.96317 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: 3.58
• LOG S: -3.94
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4