N-{1-[1-(ethanesulfonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 678691
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C18H24N4O3S/c1-3-26(24,25)21-12-9-15(10-13-21)22-17(8-11-19-22)20-18(23)16-7-5-4-6-14(16)2/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: IBHDVOBGNQLDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(ethanesulfonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(ethanesulfonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-{1-[1-(ethylsulfonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3533692
• LogD (pH = 7.4): 1.3534386
• Log P: 1.3534396
• Molar Refractivity: 112.9851 cm^3
• Polarizability: 39.014347 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -5.01
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3