2-{5-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 352406
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2ncsc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1cscn1
• InChI: InChI=1S/C15H15N5OS/c1-2-6-16-12(4-1)14-18-15(21-19-14)13-5-3-7-20(13)8-11-9-22-10-17-11/h1-2,4,6,9-10,13H,3,5,7-8H2
• InChIKey: ZISPDQYTCAAJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8857054
• LogD (pH = 7.4): 2.37791
• Log P: 2.3897378
• Molar Refractivity: 94.0111 cm^3
• Polarizability: 32.218903 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: 6
• H Donor: 0
• Log P: 0.65
• LOG S: -1.03
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4