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

• ChemBase ID: 846642
• Molecular Formular: C20H26F3N5O
• Molecular Mass: 409.4485496
• Monoisotopic Mass: 409.20894514
• SMILES: c1(n(ncc1)C1CCN(C(CC(F)(F)F)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(CC(F)(F)F)C)Nc1ccccc1C
• InChI: InChI=1S/C20H26F3N5O/c1-14-5-3-4-6-17(14)25-19(29)26-18-7-10-24-28(18)16-8-11-27(12-9-16)15(2)13-20(21,22)23/h3-7,10,15-16H,8-9,11-13H2,1-2H3,(H2,25,26,29)
• InChIKey: ODEKCHKEMMJQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80603224
• LogD (pH = 7.4): 2.5965805
• Log P: 3.5845697
• Molar Refractivity: 119.0225 cm^3
• Polarizability: 39.184 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: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -6.05
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5