2-{5-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 764575
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-14(25-11(2)19-10)17(23)22-9-5-7-13(22)16-20-15(21-24-16)12-6-3-4-8-18-12/h3-4,6,8,13H,5,7,9H2,1-2H3
• InChIKey: DDRKBROVHLRRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 2-{5-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 2-(5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1595953
• LogD (pH = 7.4): 2.1596825
• Log P: 2.1596837
• Molar Refractivity: 103.6787 cm^3
• Polarizability: 35.269154 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.36
• LOG S: -2.1
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3