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

• ChemBase ID: 660337
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(c2nc(no2)c2nnccc2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)c1onc(n1)c1cccnn1)C)C
• InChI: InChI=1S/C14H16N6O/c1-9(2)7-10-8-12(20(3)18-10)14-16-13(19-21-14)11-5-4-6-15-17-11/h4-6,8-9H,7H2,1-3H3
• InChIKey: ATOBSMHKHDCGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-[5-(3-isobutyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0142245
• LogD (pH = 7.4): 2.0142667
• Log P: 2.0142672
• Molar Refractivity: 111.6701 cm^3
• Polarizability: 30.100346 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: 1.72
• LOG S: -2.74
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4