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

• ChemBase编号: 563392
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(nc(nc1CCn1c(ncc1)C)c1ccncc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nccn1CCc1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C17H20N6O2S/c1-13-19-8-10-22(13)9-4-16-20-17(14-2-6-18-7-3-14)21-23(16)15-5-11-26(24,25)12-15/h2-3,6-8,10,15H,4-5,9,11-12H2,1H3
• InChIKey: PJFRWNAONHKRDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0913442
• LogD (pH = 7.4): -0.23902427
• Log P: 0.0114191
• 摩尔折射率: 118.8719 cm^3
• 极化性: 38.17151 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.73
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 5