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编号: 851723
• 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(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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-({[2-(2,3-dihydro-1H-inden-5-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-5-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): 1.1111702
• LogD (pH = 7.4): 1.1740141
• Log P: 1.174877
• 摩尔折射率: 94.8957 cm^3
• 极化性: 37.180553 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: 1.79
• LOG S: -2.25
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4