methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase ID: 571667
• Molecular Formular: C16H15F3N4
• Molecular Mass: 320.3123096
• Monoisotopic Mass: 320.12488116
• SMILES: c12c(cnn1cccn2)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4/c1-22(10-12-5-2-3-6-14(12)16(17,18)19)11-13-9-21-23-8-4-7-20-15(13)23/h2-9H,10-11H2,1H3
• InChIKey: JSUGXTITLAYHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC Traditional name: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}){[2-(trifluoromethyl)phenyl]methyl}amine
• Synonyms: N-methyl-1-pyrazolo[1,5-a]pyrimidin-3-yl-N-[2-(trifluoromethyl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1663067
• LogD (pH = 7.4): 2.8195093
• Log P: 3.196691
• Molar Refractivity: 92.9026 cm^3
• Polarizability: 30.046772 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -2.67
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 5