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

• ChemBase编号: 691537
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1(c(nc(n1)CC(=O)N)C1CS(=O)(=O)CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCS(=O)(=O)C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O3S/c18-15(22)9-16-19-17(13-5-6-25(23,24)10-13)21(20-16)14-7-11-3-1-2-4-12(11)8-14/h1-4,13-14H,5-10H2,(H2,18,22)
• InChIKey: QLIMFTDDLMJGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-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-2-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-2-yl)-5-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.438155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56122094
• LogD (pH = 7.4): 0.5612407
• Log P: 0.561241
• 摩尔折射率: 105.0645 cm^3
• 极化性: 36.16771 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: -0.47
• LOG S: -2.74
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4