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

• ChemBase ID: 489570
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(c(nc(n1)C(C)C)Cn1c(ncc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1nccn1Cc1nc(nn1c1ccccc1OC)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-5-16-19-10-11-22(16)12-17-20-18(13(2)3)21-23(17)14-8-6-7-9-15(14)24-4/h6-11,13H,5,12H2,1-4H3
• InChIKey: CDJGFLRJQZOCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(2-ethylimidazol-1-yl)methyl]-3-isopropyl-1-(2-methoxyphenyl)-1,2,4-triazole
• Synonyms: 5-[(2-ethyl-1H-imidazol-1-yl)methyl]-3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5885243
• LogD (pH = 7.4): 3.4721146
• Log P: 3.65514
• Molar Refractivity: 94.7415 cm^3
• Polarizability: 36.261024 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: 3.37
• LOG S: -4.45
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6