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

• ChemBase ID: 481683
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)c3ccc(cc3)OC)ccn2)CC1)CC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C18H24N4O4S/c1-3-27(24,25)21-12-9-15(10-13-21)22-17(8-11-19-22)20-18(23)14-4-6-16(26-2)7-5-14/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: BNSRQSIURZRHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6822765
• LogD (pH = 7.4): 0.6823458
• Log P: 0.6823469
• Molar Refractivity: 114.4071 cm^3
• Polarizability: 39.794086 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.05
• LOG S: -4.49
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3