N-{[1-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 702480
• Molecular Formular: C18H20N6O4
• Molecular Mass: 384.3892
• Monoisotopic Mass: 384.15460315
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H20N6O4/c25-17(11-28-16-6-5-15-21-20-12-24(15)22-16)23-7-1-3-13(10-23)9-19-18(26)14-4-2-8-27-14/h2,4-6,8,12-13H,1,3,7,9-11H2,(H,19,26)
• InChIKey: HPVVGXUADQKQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-({1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30574557
• LogD (pH = 7.4): -0.3056977
• Log P: -0.305697
• Molar Refractivity: 111.0729 cm^3
• Polarizability: 36.85559 Å^3
• Polar Surface Area: 114.86 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: -0.59
• LOG S: -2.81
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 6