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

• ChemBase ID: 848722
• Molecular Formular: C22H28ClN5O2
• Molecular Mass: 429.94302
• Monoisotopic Mass: 429.19315284
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN5O2/c23-18-7-3-4-8-19(18)25-22(30)26-20-9-12-24-28(20)17-10-13-27(14-11-17)21(29)15-16-5-1-2-6-16/h3-4,7-9,12,16-17H,1-2,5-6,10-11,13-15H2,(H2,25,26,30)
• InChIKey: JBXBIXCCEYIZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3510237
• LogD (pH = 7.4): 3.3509338
• Log P: 3.3510864
• Molar Refractivity: 129.9129 cm^3
• Polarizability: 44.651978 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: 2.54
• LOG S: -7.08
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5