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

• ChemBase编号: 548368
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(nn(c1CC1C=CS(=O)(=O)C1)CC)c1ccncc1
• Canonical SMILES: CCn1nc(nc1CC1C=CS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C14H16N4O2S/c1-2-18-13(9-11-5-8-21(19,20)10-11)16-14(17-18)12-3-6-15-7-4-12/h3-8,11H,2,9-10H2,1H3
• InChIKey: FZLPOFBXUXYFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524948
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62572277
• LogD (pH = 7.4): 0.62686664
• Log P: 0.62688124
• 摩尔折射率: 102.6018 cm^3
• 极化性: 31.65887 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: 0.5
• LOG S: -1.85
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4