3-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}-4-(2-methoxyethyl)-4H-1,2,4-triazole

• ChemBase ID: 618867
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(n(Cc2n(cnn2)CCOC)ccn1)c1cocc1
• Canonical SMILES: COCCn1cnnc1Cn1ccnc1c1cocc1
• InChI: InChI=1S/C13H15N5O2/c1-19-7-5-18-10-15-16-12(18)8-17-4-3-14-13(17)11-2-6-20-9-11/h2-4,6,9-10H,5,7-8H2,1H3
• InChIKey: KBTBGMCXSNKQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}-4-(2-methoxyethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[2-(furan-3-yl)imidazol-1-yl]methyl}-4-(2-methoxyethyl)-1,2,4-triazole
• Synonyms: 3-{[2-(3-furyl)-1H-imidazol-1-yl]methyl}-4-(2-methoxyethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2553292
• LogD (pH = 7.4): 0.1296574
• Log P: 0.13888606
• Molar Refractivity: 84.5753 cm^3
• Polarizability: 27.739294 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.02
• LOG S: -2.49
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6