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

• ChemBase编号: 585400
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(n(nc1c1ccncc1)c1cc(ncc1)C)C1CCS(=O)(=O)CC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CCS(=O)(=O)CC1)c1ccncc1
• InChI: InChI=1S/C18H19N5O2S/c1-13-12-16(4-9-20-13)23-18(15-5-10-26(24,25)11-6-15)21-17(22-23)14-2-7-19-8-3-14/h2-4,7-9,12,15H,5-6,10-11H2,1H3
• InChIKey: LAOUXFLYQULFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(2-methylpyridin-4-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 4-[5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.556974
• LogD (pH = 7.4): 0.25078586
• Log P: 0.93036574
• 摩尔折射率: 109.8285 cm^3
• 极化性: 39.418728 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 3