1-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-1H-indole

• ChemBase ID: 819664
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1(c(cc2c1cccc2)C)CCc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C15H18N4/c1-3-19-15(16-11-17-19)8-9-18-12(2)10-13-6-4-5-7-14(13)18/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: HOQUTJXZNQLYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-1H-indole
• IUPAC Traditional name: 1-[2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methylindole
• Synonyms: 1-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Log P: 2.6280458
• Molar Refractivity: 88.656 cm^3
• Polarizability: 29.963324 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6274216
• LogD (pH = 7.4): 2.628038

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -3.5
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0