3-{[3-ethyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 754406
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(c(nc(n1)CC)CC1C=CS(=O)(=O)C1)c1cc2sc(nc2cc1)C
• Canonical SMILES: CCc1nn(c(n1)CC1C=CS(=O)(=O)C1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H18N4O2S2/c1-3-16-19-17(8-12-6-7-25(22,23)10-12)21(20-16)13-4-5-14-15(9-13)24-11(2)18-14/h4-7,9,12H,3,8,10H2,1-2H3
• InChIKey: VUFFERXDAVZJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-ethyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[5-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 6-{5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-ethyl-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 15.44147
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2651925
• LogD (pH = 7.4): 2.269112
• Log P: 2.2691624
• 摩尔折射率: 98.82 cm^3
• 极化性: 39.58684 Å^3
• 极化表面积: 77.74 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: 1.95
• LOG S: -3.6
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4