1-(3-fluorophenyl)-3-{1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 479282
• Molecular Formular: C24H26FN5O3
• Molecular Mass: 451.4933432
• Monoisotopic Mass: 451.20196794
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOc2ccccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCOc1ccccc1)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O3/c25-18-5-4-6-19(17-18)27-24(32)28-22-9-13-26-30(22)20-10-14-29(15-11-20)23(31)12-16-33-21-7-2-1-3-8-21/h1-9,13,17,20H,10-12,14-16H2,(H2,27,28,32)
• InChIKey: IODIGUSLBJCRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-{1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-{2-[1-(3-phenoxypropanoyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(3-fluorophenyl)-N'-{1-[1-(3-phenoxypropanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7860641
• LogD (pH = 7.4): 2.786077
• Log P: 2.786125
• Molar Refractivity: 134.8097 cm^3
• Polarizability: 46.077347 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -6.75
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7