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

• ChemBase ID: 780459
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: n12c(c(c(n1)C)c1cc3c(OCCO3)cc1)cn[nH]c2=O
• Canonical SMILES: Cc1nn2c(c1c1ccc3c(c1)OCCO3)cn[nH]c2=O
• InChI: InChI=1S/C14H12N4O3/c1-8-13(10-7-15-16-14(19)18(10)17-8)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-7H,4-5H2,1H3,(H,16,19)
• InChIKey: OAHUDOFXNWLBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0032921
• LogD (pH = 7.4): 1.0032914
• Log P: 1.0032921
• Molar Refractivity: 75.2961 cm^3
• Polarizability: 29.04026 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.91
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 1