(2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase ID: 647592
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: c1(ncnn1CC)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CCn1ncnc1CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C17H27N5/c1-5-22-17(18-14-19-22)13-21(11-10-20(3)4)12-16-9-7-6-8-15(16)2/h6-9,14H,5,10-13H2,1-4H3
• InChIKey: TZLQKKMNFRGFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[(2-ethyl-1,2,4-triazol-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• Synonyms: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.91126984
• LogD (pH = 7.4): 0.6293817
• Log P: 2.3424964
• Molar Refractivity: 104.4267 cm^3
• Polarizability: 35.326996 Å^3
• Polar Surface Area: 37.19 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: 2.73
• LOG S: -2.72
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8