5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile

• ChemBase ID: 761676
• Molecular Formular: C13H8N6O
• Molecular Mass: 264.24222
• Monoisotopic Mass: 264.07595891
• SMILES: n1c(noc1c1cnc(C#N)cc1)c1nnc(cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H8N6O/c1-8-2-5-11(18-17-8)12-16-13(20-19-12)9-3-4-10(6-14)15-7-9/h2-5,7H,1H3
• InChIKey: HFQVJOJWBPLBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
• Synonyms: 5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4257144
• LogD (pH = 7.4): 1.4257319
• Log P: 1.4257321
• Molar Refractivity: 92.3054 cm^3
• Polarizability: 26.95059 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.49
• LOG S: -2.67
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 2