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

• ChemBase ID: 408661
• Molecular Formular: C23H22ClN5O3
• Molecular Mass: 451.90548
• Monoisotopic Mass: 451.14111727
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C=O)cc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN5O3/c24-19-3-1-2-4-20(19)26-23(32)27-21-9-12-25-29(21)18-10-13-28(14-11-18)22(31)17-7-5-16(15-30)6-8-17/h1-9,12,15,18H,10-11,13-14H2,(H2,26,27,32)
• InChIKey: XEFVFIYSONOJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0601661
• LogD (pH = 7.4): 3.0600755
• Log P: 3.060228
• Molar Refractivity: 135.9911 cm^3
• Polarizability: 45.620537 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -6.95
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5