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

• ChemBase ID: 616224
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(ncnn1C)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)CC
• Canonical SMILES: CCC(c1ncnn1C)NCc1c(C)cc(c(c1C)COC(=O)C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-18(19-21-11-22-23(19)6)20-9-16-12(2)8-13(3)17(14(16)4)10-25-15(5)24/h8,11,18,20H,7,9-10H2,1-6H3
• InChIKey: QQKQFTJINRIOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amino}methyl)phenyl]methyl acetate
• Synonyms: 2,4,6-trimethyl-3-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}methyl)benzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4209881
• LogD (pH = 7.4): 3.0370846
• Log P: 3.375901
• Molar Refractivity: 111.432 cm^3
• Polarizability: 38.073895 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