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

• ChemBase编号: 493524
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: c1(n(nc(n1)c1ccncc1)C1CS(=O)(=O)CC1)c1n[nH]nc1C
• Canonical SMILES: Cc1n[nH]nc1c1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C14H15N7O2S/c1-9-12(18-20-17-9)14-16-13(10-2-5-15-6-3-10)19-21(14)11-4-7-24(22,23)8-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,17,18,20)
• InChIKey: GPKXALCBVCJBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.824551
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13079196
• LogD (pH = 7.4): -0.13128807
• Log P: -0.1296895
• 摩尔折射率: 119.8778 cm^3
• 极化性: 34.465485 Å^3
• 极化表面积: 119.31 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: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.69
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 3