[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 555174
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: c1(cn(nc1)CC)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H23N3/c1-4-10-19(12-16-11-18-20(5-2)13-16)14-17-9-7-6-8-15(17)3/h4,6-9,11,13H,1,5,10,12,14H2,2-3H3
• InChIKey: NLWCRLKEZJCOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl][(2-methylphenyl)methyl]prop-2-en-1-ylamine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylbenzyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4813435
• LogD (pH = 7.4): 3.1883845
• Log P: 3.668455
• Molar Refractivity: 97.0692 cm^3
• Polarizability: 32.63044 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.61
• LOG S: -3.24
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7