2-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 456763
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCSc1nccn1C
• InChI: InChI=1S/C16H16N4O2S/c1-19-8-6-18-16(19)23-11-10-20-9-7-17-14(20)12-4-2-3-5-13(12)15(21)22/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: JPMXOJKRGHLSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}imidazol-2-yl)benzoic acid
• 别名: 2-(1-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0175216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2115496
• LogD (pH = 7.4): 0.21760152
• Log P: 1.1727362
• 摩尔折射率: 100.6432 cm^3
• 极化性: 34.58028 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.12
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6