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

• ChemBase编号: 674339
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: n1(c(nc(n1)CC)c1cc(n2cnnc2)ncc1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nn(c(n1)c1ccnc(c1)n1cnnc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N7O2S/c1-2-13-19-15(22(20-13)12-4-6-25(23,24)8-12)11-3-5-16-14(7-11)21-9-17-18-10-21/h3,5,7,9-10,12H,2,4,6,8H2,1H3
• InChIKey: CTCPOIAUMFGQAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.28692293
• LogD (pH = 7.4): -0.28608423
• Log P: -0.28607354
• 摩尔折射率: 125.3606 cm^3
• 极化性: 35.64407 Å^3
• 极化表面积: 108.45 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: 7
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.36
• 极化表面积: 108.45 Å^2
• 可自由旋转的化学键: 4