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

• ChemBase编号: 472970
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CS(=O)(=O)CC1)c1nccnc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1cnccn1)Cc1cccs1
• InChI: InChI=1S/C15H15N5O2S2/c21-24(22)7-3-11(10-24)20-15(13-9-16-4-5-17-13)18-14(19-20)8-12-2-1-6-23-12/h1-2,4-6,9,11H,3,7-8,10H2
• InChIKey: WWGWMWQISUMXLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7193112
• LogD (pH = 7.4): 0.71931213
• Log P: 0.71931213
• 摩尔折射率: 111.3385 cm^3
• 极化性: 35.629677 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.27
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4