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

• ChemBase ID: 385961
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)C(n1cncc1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1C(n1cncc1)C)CC(C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)11-17-20-18(14(3)22-10-9-19-12-22)23(21-17)15-7-5-6-8-16(15)24-4/h5-10,12-14H,11H2,1-4H3
• InChIKey: JZYGMHKVDMSMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8496273
• LogD (pH = 7.4): 3.4206889
• Log P: 3.484308
• Molar Refractivity: 94.7429 cm^3
• Polarizability: 36.33906 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.48
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6