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

• ChemBase编号: 722810
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S1(=O)(=O)CC(N(CCc2n(C3Cc4c(C3)cccc4)ncn2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2S/c1-21(16-7-9-25(23,24)12-16)8-6-18-19-13-20-22(18)17-10-14-4-2-3-5-15(14)11-17/h2-5,13,16-17H,6-12H2,1H3
• InChIKey: GIZGYWSEZOWVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16528872
• LogD (pH = 7.4): 0.8094789
• Log P: 0.8590357
• 摩尔折射率: 109.603 cm^3
• 极化性: 38.201107 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.46
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5