3-[5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 347501
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1c(onc1c1cnccc1)C1N(Cc2n(c3ncccc3)ccc2)CCC1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN1CCCC1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-2-11-23-19(9-1)27-13-4-7-17(27)15-26-12-5-8-18(26)21-24-20(25-28-21)16-6-3-10-22-14-16/h1-4,6-7,9-11,13-14,18H,5,8,12,15H2
• InChIKey: QZVBPOKJRKLGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 2-(2-{[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7537724
• LogD (pH = 7.4): 3.2548847
• Log P: 3.4685016
• Molar Refractivity: 127.4834 cm^3
• Polarizability: 40.828438 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -2.75
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5