[2-(1-phenyl-1H-pyrazol-4-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase ID: 345943
• Molecular Formular: C15H18F3N3
• Molecular Mass: 297.3187296
• Monoisotopic Mass: 297.14528225
• SMILES: n1(ncc(c1)CCNC(CC(F)(F)F)C)c1ccccc1
• Canonical SMILES: CC(CC(F)(F)F)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H18F3N3/c1-12(9-15(16,17)18)19-8-7-13-10-20-21(11-13)14-5-3-2-4-6-14/h2-6,10-12,19H,7-9H2,1H3
• InChIKey: MIORVDZESQHQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-phenyl-1H-pyrazol-4-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC Traditional name: [2-(1-phenylpyrazol-4-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• Synonyms: 4,4,4-trifluoro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.019002257
• LogD (pH = 7.4): 1.4938668
• Log P: 3.1838338
• Molar Refractivity: 76.7434 cm^3
• Polarizability: 29.040764 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -2.22
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6