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

• ChemBase编号: 649987
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(c2n(CC3CS(=O)(=O)CC3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N4O2S/c1-9-11(15-8-14-9)12-13-3-4-16(12)6-10-2-5-19(17,18)7-10/h3-4,8,10H,2,5-7H2,1H3,(H,14,15)
• InChIKey: KAVVRHSOGXZROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.637854
• LogD (pH = 7.4): -1.0804138
• Log P: -1.0662445
• 摩尔折射率: 82.3831 cm^3
• 极化性: 28.665428 Å^3
• 极化表面积: 80.64 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: 1
• Log P: -0.45
• LOG S: -2.17
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3