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

• ChemBase ID: 465295
• Molecular Formular: C18H23ClFN5O
• Molecular Mass: 379.8595232
• Monoisotopic Mass: 379.15751628
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCF)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: FCCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H23ClFN5O/c19-15-4-1-2-5-16(15)22-18(26)23-17-6-10-21-25(17)14-7-12-24(13-8-14)11-3-9-20/h1-2,4-6,10,14H,3,7-9,11-13H2,(H2,22,23,26)
• InChIKey: CPXSBJOVAUSIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.839477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6492011
• LogD (pH = 7.4): 0.9652732
• Log P: 2.4339576
• Molar Refractivity: 113.931 cm^3
• Polarizability: 37.96829 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.74
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5