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

• ChemBase ID: 624514
• Molecular Formular: C19H26ClN5O2
• Molecular Mass: 391.89504
• Monoisotopic Mass: 391.17750278
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)O
• InChI: InChI=1S/C19H26ClN5O2/c1-2-15(26)13-24-11-8-14(9-12-24)25-18(7-10-21-25)23-19(27)22-17-6-4-3-5-16(17)20/h3-7,10,14-15,26H,2,8-9,11-13H2,1H3,(H2,22,23,27)
• InChIKey: OORYQYAEHQFIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.840819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7084496
• LogD (pH = 7.4): 0.8620433
• Log P: 2.413336
• Molar Refractivity: 119.7005 cm^3
• Polarizability: 40.711075 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.2
• LOG S: -4.79
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 6