1-{2-[2-(1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

• ChemBase ID: 569485
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n1nc(cn1CCn1c(ncc1)c1cc2c(occ2)cc1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1ccc2c(c1)cco2
• InChI: InChI=1S/C16H15N5O/c1-12-11-21(19-18-12)8-7-20-6-5-17-16(20)14-2-3-15-13(10-14)4-9-22-15/h2-6,9-11H,7-8H2,1H3
• InChIKey: YRLUGUCFPUXLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{2-[2-(1-benzofuran-5-yl)imidazol-1-yl]ethyl}-4-methyl-1,2,3-triazole
• Synonyms: 1-{2-[2-(1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6641974
• LogD (pH = 7.4): 2.2224839
• Log P: 2.2424207
• Molar Refractivity: 103.7931 cm^3
• Polarizability: 32.598835 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.15
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4