3-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 700402
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(c2n(ccn2)C)n(CC2CS(=O)(=O)CC2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N4O2S/c1-15-5-3-13-11(15)12-14-4-6-16(12)8-10-2-7-19(17,18)9-10/h3-6,10H,2,7-9H2,1H3
• InChIKey: QXJKDEFZQXFHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6416028
• LogD (pH = 7.4): -0.51826406
• Log P: -0.5163948
• 摩尔折射率: 92.7762 cm^3
• 极化性: 28.018063 Å^3
• 极化表面积: 69.78 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: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.32
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 3