2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 659172
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c1(c2n(CCS(=O)(=O)N(C)C)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-4-5-6-13-16-11-12(17-13)14-15-7-8-19(14)9-10-22(20,21)18(2)3/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,17)
• InChIKey: RUMQRQSJLAPUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]-N,N-dimethylethanesulfonamide
• 别名: 2-(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.6902895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62785673
• LogD (pH = 7.4): 0.96931005
• Log P: 0.9761072
• 摩尔折射率: 95.8786 cm^3
• 极化性: 34.215824 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.73
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7