[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methoxyphenyl)methyl]propylamine

• ChemBase ID: 550748
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(ncnn1CC)CN(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(Cc1ncnn1CC)Cc1ccccc1OC
• InChI: InChI=1S/C16H24N4O/c1-4-10-19(12-16-17-13-18-20(16)5-2)11-14-8-6-7-9-15(14)21-3/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: SHYPPBLRQSBJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• Synonyms: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7327061
• LogD (pH = 7.4): 2.5039897
• Log P: 2.5320897
• Molar Refractivity: 97.1022 cm^3
• Polarizability: 32.697803 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -2.73
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8