3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 732037
• Molecular Formular: C15H20F3N3O
• Molecular Mass: 315.3340096
• Monoisotopic Mass: 315.15584694
• SMILES: C(c1cc(NC(=O)NCCC2N(CCC2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)NCCC1CCCN1C
• InChI: InChI=1S/C15H20F3N3O/c1-21-9-3-6-13(21)7-8-19-14(22)20-12-5-2-4-11(10-12)15(16,17)18/h2,4-5,10,13H,3,6-9H2,1H3,(H2,19,20,22)
• InChIKey: MLJFLXGOUXWVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea
• Synonyms: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[3-(trifluoromethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80408156
• LogD (pH = 7.4): 0.62080824
• Log P: 2.523104
• Molar Refractivity: 80.5638 cm^3
• Polarizability: 29.270163 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.26
• LOG S: -4.28
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5