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

• ChemBase ID: 836392
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: n1c(c2noc(c2)CCC)onc1c1nnc(cc1)C
• Canonical SMILES: CCCc1onc(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H13N5O2/c1-3-4-9-7-11(17-19-9)13-14-12(18-20-13)10-6-5-8(2)15-16-10/h5-7H,3-4H2,1-2H3
• InChIKey: MLLXXHHSRNWWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[5-(5-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC Traditional name: 3-methyl-6-[5-(5-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• Synonyms: 3-methyl-6-[5-(5-propyl-3-isoxazolyl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.84
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 1.95

JChem

• Molar Refractivity: 94.4574 cm^3
• Polarizability: 27.481047 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3390493
• LogD (pH = 7.4): 2.3390663
• Log P: 2.3390665