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

• ChemBase编号: 700739
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1ncccc1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1C1CCS(=O)(=O)C1)c1ccccn1
• InChI: InChI=1S/C17H17N5O3S/c1-25-17-13(5-4-9-19-17)16-20-15(14-6-2-3-8-18-14)21-22(16)12-7-10-26(23,24)11-12/h2-6,8-9,12H,7,10-11H2,1H3
• InChIKey: LGFOSXRCHYSKSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.275583
• LogD (pH = 7.4): 1.2757261
• Log P: 1.275728
• 摩尔折射率: 127.2901 cm^3
• 极化性: 38.37225 Å^3
• 极化表面积: 99.86 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: 1.17
• LOG S: -2.91
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 4