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

• ChemBase ID: 505843
• Molecular Formular: C22H24ClN5O3
• Molecular Mass: 441.91066
• Monoisotopic Mass: 441.15676733
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(Cl)cccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5O3/c1-14-13-17(15(2)31-14)21(29)27-11-8-16(9-12-27)28-20(7-10-24-28)26-22(30)25-19-6-4-3-5-18(19)23/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H2,25,26,30)
• InChIKey: KZSRMAAMAQOHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.887032
• LogD (pH = 7.4): 2.8869412
• Log P: 2.887094
• Molar Refractivity: 132.2199 cm^3
• Polarizability: 44.152176 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -7.36
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4