3-({[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 851723
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: S1(=O)(=O)CC(N(Cc2n(ncn2)c2cc3c(cc2)CCC3)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H22N4O2S/c1-20(16-7-8-24(22,23)11-16)10-17-18-12-19-21(17)15-6-5-13-3-2-4-14(13)9-15/h5-6,9,12,16H,2-4,7-8,10-11H2,1H3
• InChIKey: YJXHQPMZNKUAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1111702
• LogD (pH = 7.4): 1.1740141
• Log P: 1.174877
• Molar Refractivity: 94.8957 cm^3
• Polarizability: 37.180553 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -2.25
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4