[3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate

• ChemBase ID: 688461
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(ncnn1CC)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CCn1ncnc1C(NCc1c(C)cc(c(c1C)COC(=O)C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-23-19(21-11-22-23)15(5)20-9-17-12(2)8-13(3)18(14(17)4)10-25-16(6)24/h8,11,15,20H,7,9-10H2,1-6H3
• InChIKey: GKMIAGNYMHOZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• IUPAC Traditional name: [3-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• Synonyms: 3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4207336
• LogD (pH = 7.4): 2.9573927
• Log P: 3.2101867
• Molar Refractivity: 111.6566 cm^3
• Polarizability: 38.073784 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -2.64
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8