2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 660487
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)C1CS(=O)(=O)CC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCS(=O)(=O)C1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H20N4O3S/c18-15(22)9-16-19-17(13-6-7-25(23,24)10-13)21(20-16)14-5-4-11-2-1-3-12(11)8-14/h4-5,8,13H,1-3,6-7,9-10H2,(H2,18,22)
• InChIKey: OIGJMQFSSODEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.401957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0694886
• LogD (pH = 7.4): 1.0694972
• Log P: 1.0694973
• 摩尔折射率: 95.0566 cm^3
• 极化性: 36.893772 Å^3
• 极化表面积: 107.94 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: 1
• Log P: 0.53
• LOG S: -2.28
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4