4-[(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)methyl]benzoic acid

• ChemBase编号: 334202
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n(ccn1)Cc1ccc(C(=O)O)cc1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H19N3O2S/c1-20(2)10-14-9-16(24-12-14)17-19-7-8-21(17)11-13-3-5-15(6-4-13)18(22)23/h3-9,12H,10-11H2,1-2H3,(H,22,23)
• InChIKey: OQARLLOKGGWQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(2-{4-[(dimethylamino)methyl]thiophen-2-yl}imidazol-1-yl)methyl]benzoic acid
• 别名: 4-[(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1212173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32257062
• LogD (pH = 7.4): 0.46190563
• Log P: 0.47647157
• 摩尔折射率: 106.3125 cm^3
• 极化性: 36.79965 Å^3
• 极化表面积: 58.36 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: 2.32
• LOG S: -3.67
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6