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

• ChemBase ID: 476235
• Molecular Formular: C20H28N4O4S
• Molecular Mass: 420.52572
• Monoisotopic Mass: 420.1831264
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)CCOc3ccccc3)ccn2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H28N4O4S/c1-2-16-29(26,27)23-13-9-17(10-14-23)24-19(8-12-21-24)22-20(25)11-15-28-18-6-4-3-5-7-18/h3-8,12,17H,2,9-11,13-16H2,1H3,(H,22,25)
• InChIKey: RKAJEFSXZTZVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.262208
• LogD (pH = 7.4): 1.2622811
• Log P: 1.2622824
• Molar Refractivity: 122.4589 cm^3
• Polarizability: 43.48681 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.92
• LOG S: -5.62
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6