ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxan-2-ylmethyl)amine

• ChemBase ID: 788913
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: c1(ncnn1CC)CN(CC1OCCCC1)CC
• Canonical SMILES: CCN(Cc1ncnn1CC)CC1CCCCO1
• InChI: InChI=1S/C13H24N4O/c1-3-16(9-12-7-5-6-8-18-12)10-13-14-11-15-17(13)4-2/h11-12H,3-10H2,1-2H3
• InChIKey: BQRUNZTWOMMMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxan-2-ylmethyl)amine
• IUPAC Traditional name: ethyl[(2-ethyl-1,2,4-triazol-3-yl)methyl](oxan-2-ylmethyl)amine
• Synonyms: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24135578
• LogD (pH = 7.4): 1.2513386
• Log P: 1.3059231
• Molar Refractivity: 84.3581 cm^3
• Polarizability: 27.919971 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -1.04
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6