1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 749092
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c12n(c(cc(c3n(ncn3)c3cc4c(OCCO4)cc3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1ncnn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H17N7O2/c1-11(2)14-8-13(23-18-20-10-22-25(14)18)17-19-9-21-24(17)12-3-4-15-16(7-12)27-6-5-26-15/h3-4,7-11H,5-6H2,1-2H3
• InChIKey: RWGIATKTOAHVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-triazole
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6226604
• LogD (pH = 7.4): 2.622661
• Log P: 2.622661
• Molar Refractivity: 120.973 cm^3
• Polarizability: 37.76241 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.28
• LOG S: -3.8
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 3