1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 422017
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1(c(nc(n1)C)CCC1OCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nn(c(n1)CCC1CCCO1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-13-19-18(9-8-17-7-4-10-22-17)21(20-13)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16-17H,4,7-12H2,1H3
• InChIKey: FVHJGHMKNOMVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.156595
• LogD (pH = 7.4): 3.1571841
• Log P: 3.1571915
• Molar Refractivity: 98.667 cm^3
• Polarizability: 33.0995 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.35
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4