3-{5-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase ID: 353816
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: n1c(c2cc(n[nH]2)c2c(OC)cccc2)onc1c1nnc(cc1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H14N6O2/c1-10-7-8-12(20-19-10)16-18-17(25-23-16)14-9-13(21-22-14)11-5-3-4-6-15(11)24-2/h3-9H,1-2H3,(H,21,22)
• InChIKey: RDPUORFOIOBMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC Traditional name: 3-{5-[5-(2-methoxyphenyl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• Synonyms: 3-{5-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.886216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4493287
• LogD (pH = 7.4): 2.435972
• Log P: 2.4495237
• Molar Refractivity: 113.905 cm^3
• Polarizability: 36.28134 Å^3
• Polar Surface Area: 102.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.03
• LOG S: -3.37
• Polar Surface Area: 102.61 Å^2
• Rotatable Bonds: 4