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

• ChemBase ID: 719519
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1(ncc2c1nccc2)Cc1nc(no1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1ncc2c1nccc2
• InChI: InChI=1S/C21H21N5O/c1-15-6-8-17(9-7-15)21(10-2-3-11-21)20-24-18(27-25-20)14-26-19-16(13-23-26)5-4-12-22-19/h4-9,12-13H,2-3,10-11,14H2,1H3
• InChIKey: MICQPFJRZYWBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.558551
• LogD (pH = 7.4): 4.5585647
• Log P: 4.5585647
• Molar Refractivity: 124.9977 cm^3
• Polarizability: 39.2961 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -4.9
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4