[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase ID: 343354
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: c1(ncnn1CC)CN(CCCC1OCCC1)C
• Canonical SMILES: CCn1ncnc1CN(CCCC1CCCO1)C
• InChI: InChI=1S/C13H24N4O/c1-3-17-13(14-11-15-17)10-16(2)8-4-6-12-7-5-9-18-12/h11-12H,3-10H2,1-2H3
• InChIKey: AUCMLNMQVNDOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45731232
• LogD (pH = 7.4): 0.92726856
• Log P: 1.0818689
• Molar Refractivity: 84.5185 cm^3
• Polarizability: 27.919971 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -0.6
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7