{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[3-(trifluoromethoxy)phenyl]methyl})amine

• ChemBase ID: 791080
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-3-7-22-11-14(12(2)21-22)10-20-9-13-5-4-6-15(8-13)23-16(17,18)19/h3-6,8,11,20H,1,7,9-10H2,2H3
• InChIKey: MLLPMUQGOYQOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[3-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[3-(trifluoromethoxy)phenyl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2519813
• LogD (pH = 7.4): 2.954629
• Log P: 3.9776595
• Molar Refractivity: 89.6465 cm^3
• Polarizability: 30.701895 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -2.96
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7