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

• ChemBase ID: 578917
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: n1nn(cc1C1COCC1)CCc1nc(sc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CCn1nnc(c1)C1COCC1)C
• InChI: InChI=1S/C14H20N4OS/c1-10(2)14-15-12(9-20-14)3-5-18-7-13(16-17-18)11-4-6-19-8-11/h7,9-11H,3-6,8H2,1-2H3
• InChIKey: OIAREHAFUBPEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3506665
• LogD (pH = 7.4): 2.3522618
• Log P: 2.3522823
• Molar Refractivity: 89.5459 cm^3
• Polarizability: 29.882652 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: 1.27
• LOG S: -2.42
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5