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

• ChemBase编号: 514136
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S1(=O)(=O)CC(N(Cc2n(C3Cc4c(C3)cccc4)ncn2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2S/c1-20(15-6-7-24(22,23)11-15)10-17-18-12-19-21(17)16-8-13-4-2-3-5-14(13)9-16/h2-5,12,15-16H,6-11H2,1H3
• InChIKey: PRYCCTVXWCESHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-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): 0.5761843
• LogD (pH = 7.4): 0.6214147
• Log P: 0.622023
• 摩尔折射率: 104.9036 cm^3
• 极化性: 36.43998 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.39
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4