3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 349797
• Molecular Formular: C13H10N4O3
• Molecular Mass: 270.2435
• Monoisotopic Mass: 270.0752902
• SMILES: c1(n2c(nn1)cncc2)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1nnc2n1ccnc2
• InChI: InChI=1S/C13H10N4O3/c1-18-9-5-11-10(19-7-20-11)4-8(9)13-16-15-12-6-14-2-3-17(12)13/h2-6H,7H2,1H3
• InChIKey: OLSUGWCAWWJOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3-(6-methoxy-1,3-benzodioxol-5-yl)[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.07171783
• LogD (pH = 7.4): 0.07175729
• Log P: 0.071757786
• Molar Refractivity: 81.3274 cm^3
• Polarizability: 26.81001 Å^3
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.36
• LOG S: -1.48
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 2