1-(2-methoxyphenyl)-3-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 860174
• Molecular Formular: C20H24F3N5O3
• Molecular Mass: 439.4314696
• Monoisotopic Mass: 439.18312431
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H24F3N5O3/c1-31-16-5-3-2-4-15(16)25-19(30)26-17-7-11-24-28(17)14-8-12-27(13-9-14)18(29)6-10-20(21,22)23/h2-5,7,11,14H,6,8-10,12-13H2,1H3,(H2,25,26,30)
• InChIKey: QNOSCTMTKWYBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0670388
• LogD (pH = 7.4): 2.0669038
• Log P: 2.0671015
• Molar Refractivity: 120.4062 cm^3
• Polarizability: 39.859684 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -6.14
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5