3-(azetidine-1-carbonyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 509560
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)CCn1cccn1
• InChI: InChI=1S/C17H22N4O3S/c1-2-21(13-12-20-11-4-8-18-20)25(23,24)16-7-3-6-15(14-16)17(22)19-9-5-10-19/h3-4,6-8,11,14H,2,5,9-10,12-13H2,1H3
• InChIKey: CNXJLIUTZJKQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79931223
• LogD (pH = 7.4): 0.7994431
• Log P: 0.7994448
• Molar Refractivity: 107.5185 cm^3
• Polarizability: 37.03764 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.58
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6