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

• ChemBase ID: 498969
• Molecular Formular: C21H21FN6O2
• Molecular Mass: 408.4288432
• Monoisotopic Mass: 408.17100216
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccn1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H21FN6O2/c22-15-4-3-5-16(14-15)25-21(30)26-19-7-11-24-28(19)17-8-12-27(13-9-17)20(29)18-6-1-2-10-23-18/h1-7,10-11,14,17H,8-9,12-13H2,(H2,25,26,30)
• InChIKey: FXDWSQYYLHMAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0544846
• LogD (pH = 7.4): 2.0545127
• Log P: 2.054561
• Molar Refractivity: 122.2898 cm^3
• Polarizability: 40.631824 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -6.8
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4