1-(2,3-dihydro-1H-inden-5-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 492482
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(n(ncn1)c1cc2c(cc1)CCC2)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: CS(=O)(=O)N1CCC[C@H]1c1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H20N4O2S/c1-23(21,22)19-9-3-6-15(19)16-17-11-18-20(16)14-8-7-12-4-2-5-13(12)10-14/h7-8,10-11,15H,2-6,9H2,1H3/t15-/m0/s1
• InChIKey: GUUPQCFHRQGBAQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7344657
• LogD (pH = 7.4): 1.7344801
• Log P: 1.7344804
• Molar Refractivity: 89.5032 cm^3
• Polarizability: 34.956856 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.6
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2