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

• ChemBase ID: 714067
• Molecular Formular: C17H20FN5O3
• Molecular Mass: 361.3708032
• Monoisotopic Mass: 361.15501775
• SMILES: c1(n(ncc1)C1CCN(C(=O)CO)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O3/c18-12-2-1-3-13(10-12)20-17(26)21-15-4-7-19-23(15)14-5-8-22(9-6-14)16(25)11-24/h1-4,7,10,14,24H,5-6,8-9,11H2,(H2,20,21,26)
• InChIKey: IBAQYCWKILIJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.21489994
• LogD (pH = 7.4): 0.21491231
• Log P: 0.21496058
• Molar Refractivity: 105.8504 cm^3
• Polarizability: 34.67461 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.83
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4