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

• ChemBase ID: 727953
• Molecular Formular: C24H26ClN5O2
• Molecular Mass: 451.94854
• Monoisotopic Mass: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(c1ccccc1)C)Nc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN5O2/c1-17(18-7-3-2-4-8-18)23(31)29-15-12-19(13-16-29)30-22(11-14-26-30)28-24(32)27-21-10-6-5-9-20(21)25/h2-11,14,17,19H,12-13,15-16H2,1H3,(H2,27,28,32)
• InChIKey: SJDQLRPHFMKHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8708155
• LogD (pH = 7.4): 3.8707247
• Log P: 3.8708775
• Molar Refractivity: 138.033 cm^3
• Polarizability: 47.587 Å^3
• Polar Surface Area: 79.26 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: 4.5
• LOG S: -7.38
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5