3-(4-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyridine

• ChemBase ID: 728222
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc(cs1)CCn1c(ncc1)C1COCC1)c1cnccc1
• Canonical SMILES: C1OCC(C1)c1nccn1CCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4OS/c1-2-13(10-18-5-1)17-20-15(12-23-17)3-7-21-8-6-19-16(21)14-4-9-22-11-14/h1-2,5-6,8,10,12,14H,3-4,7,9,11H2
• InChIKey: BGRZDPXTNURWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyridine
• IUPAC Traditional name: 3-(4-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyridine
• Synonyms: 3-(4-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93797064
• LogD (pH = 7.4): 1.7544228
• Log P: 1.8427095
• Molar Refractivity: 99.2888 cm^3
• Polarizability: 34.66617 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.1
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5