1-[(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine

• ChemBase ID: 711683
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(n(nc(n1)C)Cc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C17H25N5/c1-3-20-9-11-21(12-10-20)14-17-18-15(2)19-22(17)13-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3
• InChIKey: NBJNFQRGYNCHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine
• IUPAC Traditional name: 1-[(2-benzyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine
• Synonyms: 1-[(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.66
• LOG S: -1.79
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 102.0409 cm^3
• Polarizability: 34.591103 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3763638
• LogD (pH = 7.4): 1.4084193
• Log P: 2.1864896