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

• ChemBase编号: 663367
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CS(=O)(=O)CC1)c1nccnc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1cnccn1)COc1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c23-26(24)9-6-13(12-26)22-17(15-10-18-7-8-19-15)20-16(21-22)11-25-14-4-2-1-3-5-14/h1-5,7-8,10,13H,6,9,11-12H2
• InChIKey: KOHAGMFORPCNGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.49023622
• LogD (pH = 7.4): 0.49023685
• Log P: 0.49023685
• 摩尔折射率: 115.6888 cm^3
• 极化性: 37.70311 Å^3
• 极化表面积: 99.86 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: 7
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.48
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5