2-{1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 370313
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCc1c([nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-14-15(16-6-4-5-9-19(16)23-14)10-12-24-13-11-22-20(24)17-7-2-3-8-18(17)21(25)26/h2-9,11,13,23H,10,12H2,1H3,(H,25,26)
• InChIKey: UQJYVBCAAKMPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(2-methyl-1H-indol-3-yl)ethyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0202103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6886337
• LogD (pH = 7.4): 1.5254135
• Log P: 2.7515323
• 摩尔折射率: 111.8711 cm^3
• 极化性: 39.847687 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.45
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5