[1-(2,6-dimethylphenoxy)propan-2-yl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 740374
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CNC(COc1c(cccc1C)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC(COc1c(C)cccc1C)C
• InChI: InChI=1S/C19H27N3O/c1-6-10-22-12-18(17(5)21-22)11-20-16(4)13-23-19-14(2)8-7-9-15(19)3/h6-9,12,16,20H,1,10-11,13H2,2-5H3
• InChIKey: GZXZZTYUHHMLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,6-dimethylphenoxy)propan-2-yl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [1-(2,6-dimethylphenoxy)propan-2-yl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2,6-dimethylphenoxy)propan-2-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.017 cm^3
• Polarizability: 36.89119 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9416025
• LogD (pH = 7.4): 2.5016935
• Log P: 3.909542

供应商提供(Chembridge)

• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -3.8