5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine

• ChemBase ID: 579619
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(onc1C(C)C)c1cnc(N2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)18-22-19(25-23-18)14-8-9-17(21-12-14)24-11-5-7-16(24)15-6-3-4-10-20-15/h3-4,6,8-10,12-13,16H,5,7,11H2,1-2H3
• InChIKey: CYJFABFKSRRMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine
• IUPAC Traditional name: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine
• Synonyms: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(2-pyridinyl)-1-pyrrolidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.255538
• LogD (pH = 7.4): 4.3374662
• Log P: 4.3385925
• Molar Refractivity: 107.4065 cm^3
• Polarizability: 36.73055 Å^3
• Polar Surface Area: 67.94 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: 3.05
• LOG S: -4.47
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3