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

• ChemBase编号: 392155
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1cc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1nn(c(n1)c1[nH]nc(c1)c1ccncc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N6O2S/c1-10-17-15(21(20-10)12-4-7-24(22,23)9-12)14-8-13(18-19-14)11-2-5-16-6-3-11/h2-3,5-6,8,12H,4,7,9H2,1H3,(H,18,19)
• InChIKey: RXQPQIJOOLWGOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.932248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06617127
• LogD (pH = 7.4): 0.063259356
• Log P: 0.075586304
• 摩尔折射率: 110.5847 cm^3
• 极化性: 35.965508 Å^3
• 极化表面积: 106.42 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: 1
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 3