(1R,2S)-1-{4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 590560
• Molecular Formular: C21H17N3O2
• Molecular Mass: 343.37858
• Monoisotopic Mass: 343.1320768
• SMILES: n1(nnc(c1)c1c(c2occc2)cccc1)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1n1nnc(c1)c1ccccc1c1ccco1)cccc2
• InChI: InChI=1S/C21H17N3O2/c25-19-12-14-6-1-2-7-15(14)21(19)24-13-18(22-23-24)16-8-3-4-9-17(16)20-10-5-11-26-20/h1-11,13,19,21,25H,12H2/t19-,21+/m0/s1
• InChIKey: NASSSOYWVWOZIM-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9545708
• LogD (pH = 7.4): 3.9545715
• Log P: 3.9545715
• Molar Refractivity: 109.1646 cm^3
• Polarizability: 39.924553 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.28
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 3