5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-pyrazol-3-yl)pyridine

• ChemBase ID: 564764
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C18H15N5O3/c1-24-15-5-3-4-12(16(15)25-2)17-21-18(26-23-17)11-6-7-13(19-10-11)14-8-9-20-22-14/h3-10H,1-2H3,(H,20,22)
• InChIKey: FBWBFHHWYXBULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-pyrazol-3-yl)pyridine
• Synonyms: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-pyrazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866043
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3126848
• LogD (pH = 7.4): 3.3127036
• Log P: 3.3127038
• Molar Refractivity: 116.0359 cm^3
• Polarizability: 37.912674 Å^3
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.92
• LOG S: -4.24
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 5