1-(2H-1,3-benzodioxol-5-ylmethyl)-5-({[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}methyl)-1H-1,2,4-triazole

• ChemBase ID: 324903
• Molecular Formular: C16H13N7O3
• Molecular Mass: 351.31952
• Monoisotopic Mass: 351.10798731
• SMILES: n12c(nnc2)ccc(n1)OCc1n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)ccc(c2)Cn1ncnc1COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C16H13N7O3/c1-2-12-13(26-10-25-12)5-11(1)6-22-15(17-8-19-22)7-24-16-4-3-14-20-18-9-23(14)21-16/h1-5,8-9H,6-7,10H2
• InChIKey: AKFSPLNZRHVAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-({[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-({[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}methyl)-1,2,4-triazole
• Synonyms: 6-{[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.015924
• LogD (pH = 7.4): 1.0159929
• Log P: 1.0159938
• Molar Refractivity: 113.1631 cm^3
• Polarizability: 33.48721 Å^3
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.39
• LOG S: -2.1
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 5