5-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 757722
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: c1(nc(Cn2ncc3c2nccc3)on1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1ncc2c1nccc2
• InChI: InChI=1S/C18H17N5O4/c1-24-13-7-6-12(15(25-2)16(13)26-3)17-21-14(27-22-17)10-23-18-11(9-20-23)5-4-8-19-18/h4-9H,10H2,1-3H3
• InChIKey: LGBCODGEOJIKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0110939
• LogD (pH = 7.4): 2.0111077
• Log P: 2.011108
• Molar Refractivity: 118.4412 cm^3
• Polarizability: 37.41542 Å^3
• Polar Surface Area: 97.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 97.32 Å^2
• Rotatable Bonds: 6