1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 508500
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)OC)C(n1ncnc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C(n1cncn1)C)CC(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)9-16-20-17(13(3)22-11-18-10-19-22)23(21-16)14-5-7-15(24-4)8-6-14/h5-8,10-13H,9H2,1-4H3
• InChIKey: MNXWHKXPNCGUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 3-isobutyl-1-(4-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0211182
• LogD (pH = 7.4): 3.0213504
• Log P: 3.0213535
• Molar Refractivity: 104.9689 cm^3
• Polarizability: 35.444344 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -4.28
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6