3-{[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 441143
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n(cnc1c1ccccc1)CC1CS(=O)(=O)CC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H20N4O2S/c1-21-9-8-19-18(21)17-16(15-5-3-2-4-6-15)20-13-22(17)11-14-7-10-25(23,24)12-14/h2-6,8-9,13-14H,7,10-12H2,1H3
• InChIKey: NRIRCPHBPRWPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 3'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7416906
• LogD (pH = 7.4): 1.0530196
• Log P: 1.0591371
• 摩尔折射率: 107.4525 cm^3
• 极化性: 39.58654 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: 0.01
• LOG S: -3.12
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 4