1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase ID: 583343
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1nn(cc1C1COCC1)CCc1nc2c(s1)CCC2
• Canonical SMILES: O1CCC(C1)c1nnn(c1)CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C14H18N4OS/c1-2-11-13(3-1)20-14(15-11)4-6-18-8-12(16-17-18)10-5-7-19-9-10/h8,10H,1-7,9H2
• InChIKey: MZQUJXHXVQNVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(oxolan-3-yl)-1,2,3-triazole
• Synonyms: 2-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9867527
• LogD (pH = 7.4): 1.9913716
• Log P: 1.9914308
• Molar Refractivity: 88.1485 cm^3
• Polarizability: 29.090227 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.71
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4