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

• ChemBase ID: 534344
• Molecular Formular: C16H12N6O2
• Molecular Mass: 320.30548
• Monoisotopic Mass: 320.10217365
• SMILES: n1c(c2cc(n[nH]2)c2cc(OC)ccc2)onc1c1nnccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H12N6O2/c1-23-11-5-2-4-10(8-11)13-9-14(21-20-13)16-18-15(22-24-16)12-6-3-7-17-19-12/h2-9H,1H3,(H,20,21)
• InChIKey: ONXMEQSGIWQOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.062166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2486703
• LogD (pH = 7.4): 2.239709
• Log P: 2.248796
• Molar Refractivity: 109.3135 cm^3
• Polarizability: 34.513515 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: 1.67
• LOG S: -2.96
• Polar Surface Area: 102.61 Å^2
• Rotatable Bonds: 4