methyl(1H-pyrazol-3-ylmethyl){[2-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase ID: 389398
• Molecular Formular: C13H14F3N3O
• Molecular Mass: 285.2649696
• Monoisotopic Mass: 285.10889674
• SMILES: C(Oc1c(CN(Cc2n[nH]cc2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1OC(F)(F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C13H14F3N3O/c1-19(9-11-6-7-17-18-11)8-10-4-2-3-5-12(10)20-13(14,15)16/h2-7H,8-9H2,1H3,(H,17,18)
• InChIKey: RPPVRIRKPFAKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1H-pyrazol-3-ylmethyl){[2-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC Traditional name: methyl(1H-pyrazol-3-ylmethyl){[2-(trifluoromethoxy)phenyl]methyl}amine
• Synonyms: N-methyl-1-(1H-pyrazol-3-yl)-N-[2-(trifluoromethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.561328
• LogD (pH = 7.4): 3.4199138
• Log P: 3.4558833
• Molar Refractivity: 65.4488 cm^3
• Polarizability: 25.57547 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.75
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6