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

• ChemBase ID: 447678
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: n1c(C(n2nccc2)CC)onc1c1nnccc1
• Canonical SMILES: CCC(n1cccn1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H12N6O/c1-2-10(18-8-4-7-14-18)12-15-11(17-19-12)9-5-3-6-13-16-9/h3-8,10H,2H2,1H3
• InChIKey: HWWGZLCHKWJXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -2.09

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4192532
• LogD (pH = 7.4): 1.4193594
• Log P: 1.4193609
• Molar Refractivity: 91.2805 cm^3
• Polarizability: 25.826885 Å^3
• Polar Surface Area: 82.52 Å^2