1-(4-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 313463
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: n1c(n(nc1CCOC)CC)COc1ccc(n2nnnc2)cc1
• Canonical SMILES: COCCc1nn(c(n1)COc1ccc(cc1)n1cnnn1)CC
• InChI: InChI=1S/C15H19N7O2/c1-3-21-15(17-14(18-21)8-9-23-2)10-24-13-6-4-12(5-7-13)22-11-16-19-20-22/h4-7,11H,3,8-10H2,1-2H3
• InChIKey: FYZNJGJUBMFCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4-{[2-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methoxy}phenyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1575464
• LogD (pH = 7.4): 1.1575605
• Log P: 1.1575606
• Molar Refractivity: 101.999 cm^3
• Polarizability: 33.472927 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.67
• LOG S: -2.17
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 8