2-(methylsulfanyl)-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase ID: 336207
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-10(2)13-18-14(22-19-13)12-7-5-9-20(12)16(21)11-6-4-8-17-15(11)23-3/h4,6,8,10,12H,5,7,9H2,1-3H3
• InChIKey: SDBJGLVHHLCWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• Synonyms: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-(methylthio)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.232044
• LogD (pH = 7.4): 3.2323165
• Log P: 3.23232
• Molar Refractivity: 91.5131 cm^3
• Polarizability: 33.99032 Å^3
• Polar Surface Area: 72.12 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: 0.89
• LOG S: -2.38
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4