3-(2,6-dimethoxypyridin-3-yl)-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one

• ChemBase ID: 664122
• Molecular Formular: C13H13N5O3
• Molecular Mass: 287.27402
• Monoisotopic Mass: 287.1018393
• SMILES: n12c(c(c(n1)C)c1c(nc(cc1)OC)OC)cn[nH]c2=O
• Canonical SMILES: COc1nc(OC)ccc1c1c(C)nn2c1cn[nH]c2=O
• InChI: InChI=1S/C13H13N5O3/c1-7-11(9-6-14-16-13(19)18(9)17-7)8-4-5-10(20-2)15-12(8)21-3/h4-6H,1-3H3,(H,16,19)
• InChIKey: YJGYKXORHRNSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxypyridin-3-yl)-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC Traditional name: 3-(2,6-dimethoxypyridin-3-yl)-2-methyl-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• Synonyms: 3-(2,6-dimethoxypyridin-3-yl)-2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.540192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.146042
• LogD (pH = 7.4): 1.1460303
• Log P: 1.1460596
• Molar Refractivity: 75.7352 cm^3
• Polarizability: 28.902933 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -1.94
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3