N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase ID: 356010
• Molecular Formular: C18H19N7O3
• Molecular Mass: 381.38856
• Monoisotopic Mass: 381.1549375
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)COc1nn2c(nnc2)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H19N7O3/c1-11(2)28-13-6-4-5-12-17(13)18(23-24(12)3)20-15(26)9-27-16-8-7-14-21-19-10-25(14)22-16/h4-8,10-11H,9H2,1-3H3,(H,20,23,26)
• InChIKey: QUCINUAMUHPERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC Traditional name: N-(4-isopropoxy-1-methylindazol-3-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• Synonyms: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926729
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6984468
• LogD (pH = 7.4): 1.6983762
• Log P: 1.6984996
• Molar Refractivity: 126.3036 cm^3
• Polarizability: 38.979446 Å^3
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.62
• LOG S: -4.47
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 6