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

• ChemBase ID: 738097
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: c1(ncnn1CC)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1ncnn1CC)CC1CCCO1
• InChI: InChI=1S/C13H24N4O/c1-3-7-16(9-12-6-5-8-18-12)10-13-14-11-15-17(13)4-2/h11-12H,3-10H2,1-2H3
• InChIKey: UGPYLTZIPMFBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.032484204
• LogD (pH = 7.4): 1.2793993
• Log P: 1.3838768
• Molar Refractivity: 84.2811 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: 1.15
• LOG S: -1.01
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7