3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 431913
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCCn1nccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCCn1cccn1
• InChI: InChI=1S/C18H22N4O3S/c1-15-6-11-21(12-7-15)18(23)16-4-2-5-17(14-16)26(24,25)20-9-13-22-10-3-8-19-22/h2-6,8,10,14,20H,7,9,11-13H2,1H3
• InChIKey: OAWQQQDDHCUQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• Synonyms: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2180904
• LogD (pH = 7.4): 1.2169544
• Log P: 1.2182392
• Molar Refractivity: 112.3634 cm^3
• Polarizability: 38.625744 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.96
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5