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

• ChemBase ID: 441888
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)COc1nn2c(nnc2)cc1)C(C)C
• Canonical SMILES: CC(N(C(=O)COc1ccc2n(n1)cnn2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-11(2)23(8-14-12(3)20-22(5)13(14)4)17(25)9-26-16-7-6-15-19-18-10-24(15)21-16/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: KIHKUNGYNOIYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: N-isopropyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• Synonyms: N-isopropyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.454716
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.50222784
• LogD (pH = 7.4): 0.5043209
• Log P: 0.5043477
• Molar Refractivity: 120.8913 cm^3
• Polarizability: 36.19669 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.41
• LOG S: -2.15
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 6