2-{1-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 464426
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCCc1nc(c(s1)C)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-13(2)24-16(20-12)8-5-10-21-11-9-19-17(21)14-6-3-4-7-15(14)18(22)23/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,22,23)
• InChIKey: FVRDOBGFLJGSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[3-(dimethyl-1,3-thiazol-2-yl)propyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.9583392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1286058
• LogD (pH = 7.4): 0.97567624
• Log P: 2.1724012
• 摩尔折射率: 104.5175 cm^3
• 极化性: 35.993473 Å^3
• 极化表面积: 68.01 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: 2.96
• LOG S: -4.22
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6