5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine

• ChemBase ID: 663219
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2Cc3c(n[nH]c3)CC2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H22N6O/c1-2-5-16(6-3-1)7-4-8-20-25-22(29-27-20)17-9-10-21(23-13-17)28-12-11-19-18(15-28)14-24-26-19/h1-3,5-6,9-10,13-14H,4,7-8,11-12,15H2,(H,24,26)
• InChIKey: WZFNBPIZEPQWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• IUPAC Traditional name: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine
• Synonyms: 5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.662745
• LogD (pH = 7.4): 4.7379947
• Log P: 4.7390466
• Molar Refractivity: 123.941 cm^3
• Polarizability: 42.033817 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.43
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6