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

• ChemBase ID: 455750
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: n12c(nnc2)ccc(n1)OCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C16H15N7O/c1-2-4-12(5-3-1)6-7-13-18-14(20-19-13)10-24-16-9-8-15-21-17-11-23(15)22-16/h1-5,8-9,11H,6-7,10H2,(H,18,19,20)
• InChIKey: DQMDORZCSJUZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.681026
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3555906
• LogD (pH = 7.4): 2.1819215
• Log P: 2.358437
• Molar Refractivity: 101.5149 cm^3
• Polarizability: 32.702454 Å^3
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -2.98
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 6