3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 654941
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2c(nccc2)O)CCC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H15N5O3/c23-15-11(5-3-9-19-15)17(24)22-10-4-7-13(22)16-20-14(21-25-16)12-6-1-2-8-18-12/h1-3,5-6,8-9,13H,4,7,10H2,(H,19,23)
• InChIKey: NUQCZXOOGCXYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridin-2-ol
• Synonyms: 3-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.008002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.756306
• LogD (pH = 7.4): 2.755296
• Log P: 2.756338
• Molar Refractivity: 99.7915 cm^3
• Polarizability: 33.65686 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.78
• LOG S: -2.3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3