(1R,2S)-1-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 577298
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: n1(nnc(c1)c1nccs1)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1n1nnc(c1)c1nccs1)cccc2
• InChI: InChI=1S/C14H12N4OS/c19-12-7-9-3-1-2-4-10(9)13(12)18-8-11(16-17-18)14-15-5-6-20-14/h1-6,8,12-13,19H,7H2/t12-,13+/m0/s1
• InChIKey: GXUQWZNPOKECPN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.212794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2834113
• LogD (pH = 7.4): 2.2834368
• Log P: 2.2834373
• Molar Refractivity: 96.8113 cm^3
• Polarizability: 29.195496 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -2.7
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2