3-phenyl-N-{1-[1-(pyridine-3-sulfonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 672540
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1)c1cnccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)S(=O)(=O)c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O3S/c28-22(9-8-18-5-2-1-3-6-18)25-21-10-14-24-27(21)19-11-15-26(16-12-19)31(29,30)20-7-4-13-23-17-20/h1-7,10,13-14,17,19H,8-9,11-12,15-16H2,(H,25,28)
• InChIKey: JBIXASDYSDZBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-{1-[1-(pyridine-3-sulfonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 3-phenyl-N-{2-[1-(pyridine-3-sulfonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 3-phenyl-N-{1-[1-(3-pyridinylsulfonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6525191
• LogD (pH = 7.4): 1.6526072
• Log P: 1.6526086
• Molar Refractivity: 129.716 cm^3
• Polarizability: 45.923267 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -5.69
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6