3-methyl-6-[5-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase ID: 325835
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: c1(nc(on1)Cc1cnccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1cccnc1
• InChI: InChI=1S/C13H11N5O/c1-9-4-5-11(17-16-9)13-15-12(19-18-13)7-10-3-2-6-14-8-10/h2-6,8H,7H2,1H3
• InChIKey: TXQXWUAEKXGPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[5-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC Traditional name: 3-methyl-6-[5-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• Synonyms: 3-methyl-6-[5-(3-pyridinylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0089511
• LogD (pH = 7.4): 1.1456438
• Log P: 1.1477836
• Molar Refractivity: 81.0168 cm^3
• Polarizability: 26.177639 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.98
• LOG S: -0.58
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 3