1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 320793
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1n(c(nc1C(C)C)CCn1ncnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(c1nn(c(n1)CCn1cncn1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H20N6O2/c1-12(2)17-20-16(5-6-22-11-18-10-19-22)23(21-17)13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: AEGFOQNSIWNLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1261265
• LogD (pH = 7.4): 2.1265147
• Log P: 2.1265197
• Molar Refractivity: 105.0935 cm^3
• Polarizability: 35.338562 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -3.67
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5