1-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 431698
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCOc1c(cc(cc1)C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCOc1ccc(cc1C)C)C1CCNCC1
• InChI: InChI=1S/C19H28N4O2/c1-4-22-18(16-7-9-20-10-8-16)21-23(19(22)24)11-12-25-17-6-5-14(2)13-15(17)3/h5-6,13,16,20H,4,7-12H2,1-3H3
• InChIKey: SEDOCNUBECFBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• Synonyms: 2-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20336936
• LogD (pH = 7.4): 0.45002908
• Log P: 3.018772
• Molar Refractivity: 98.7738 cm^3
• Polarizability: 37.93312 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.33
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6