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

• ChemBase ID: 326354
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(nc(nc1CCCn1ncnc1)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCCn1cncn1)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-13(2)17-20-16(9-6-10-22-12-18-11-19-22)23(21-17)14-7-4-5-8-15(14)24-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3
• InChIKey: LXVKBRVMUBTHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-(propan-2-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-isopropyl-1-(2-methoxyphenyl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 3-isopropyl-1-(2-methoxyphenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.769989
• LogD (pH = 7.4): 2.7704237
• Log P: 2.7704291
• Molar Refractivity: 105.3543 cm^3
• Polarizability: 35.375027 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -3.98
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7