1-(2-chlorophenyl)-3-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 684482
• Molecular Formular: C22H23ClFN5O
• Molecular Mass: 427.9023232
• Monoisotopic Mass: 427.15751628
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(F)cc1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F)Nc1ccccc1Cl
• InChI: InChI=1S/C22H23ClFN5O/c23-19-3-1-2-4-20(19)26-22(30)27-21-9-12-25-29(21)18-10-13-28(14-11-18)15-16-5-7-17(24)8-6-16/h1-9,12,18H,10-11,13-15H2,(H2,26,27,30)
• InChIKey: KKQUCVNADUKOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.834449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6470739
• LogD (pH = 7.4): 3.4132369
• Log P: 4.133832
• Molar Refractivity: 129.2944 cm^3
• Polarizability: 43.811195 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.78
• LOG S: -6.46
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5