1-(2,3-dihydro-1H-inden-5-yl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 460405
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(nc(nc1COC)C1COCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: COCc1nc(nn1c1ccc2c(c1)CCC2)C1COCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-11-16-18-17(14-7-8-22-10-14)19-20(16)15-6-5-12-3-2-4-13(12)9-15/h5-6,9,14H,2-4,7-8,10-11H2,1H3
• InChIKey: SRFJHAMJXJQIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-5-(methoxymethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7945318
• LogD (pH = 7.4): 2.7945366
• Log P: 2.7945366
• Molar Refractivity: 85.9892 cm^3
• Polarizability: 32.779675 Å^3
• Polar Surface Area: 49.17 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: 2.57
• LOG S: -3.58
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4