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

• ChemBase ID: 839225
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(c2nc(no2)c2nnccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H14N6O/c1-3-7-19-9(2)10(8-15-19)13-16-12(18-20-13)11-5-4-6-14-17-11/h4-6,8H,3,7H2,1-2H3
• InChIKey: GPIJBZBWCOEQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC Traditional name: 3-[5-(5-methyl-1-propylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• Synonyms: 3-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5602409
• LogD (pH = 7.4): 1.5602894
• Log P: 1.5602901
• Molar Refractivity: 107.8469 cm^3
• Polarizability: 28.268509 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -2.87
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4