5-cyclobutyl-3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazole

• ChemBase ID: 422480
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: n1(c2nn3c(nnc3)cc2)c(nc(n1)CC1CC1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nc(nn1c1ccc2n(n1)cnn2)CC1CC1
• InChI: InChI=1S/C15H17N7/c1-2-11(3-1)15-17-12(8-10-4-5-10)19-22(15)14-7-6-13-18-16-9-21(13)20-14/h6-7,9-11H,1-5,8H2
• InChIKey: NPOGWALLLIKDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3730762
• LogD (pH = 7.4): 2.3732438
• Log P: 2.373246
• Molar Refractivity: 94.8787 cm^3
• Polarizability: 30.18874 Å^3
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -2.52
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4