5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-(2-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 741739
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c12c(c3n(c4c(OC)cccc4)ncn3)cnn1c(cc(n2)C)C
• Canonical SMILES: COc1ccccc1n1ncnc1c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H16N6O/c1-11-8-12(2)22-17(21-11)13(9-19-22)16-18-10-20-23(16)14-6-4-5-7-15(14)24-3/h4-10H,1-3H3
• InChIKey: IJXPGVLLFLKTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-(2-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-(2-methoxyphenyl)-1,2,4-triazole
• Synonyms: 3-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2502873
• LogD (pH = 7.4): 2.2503018
• Log P: 2.250302
• Molar Refractivity: 112.6154 cm^3
• Polarizability: 34.91413 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.18
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3