2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 757494
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(nns1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C20H16N4O2S/c1-13-17(27-23-22-13)11-24-12-21-18(14-7-3-2-4-8-14)19(24)15-9-5-6-10-16(15)20(25)26/h2-10,12H,11H2,1H3,(H,25,26)
• InChIKey: FYMSTLLQYLSRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid
• IUPAC传统名: 2-{3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl}benzoic acid
• 别名: 2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2725682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3637872
• LogD (pH = 7.4): 0.8762715
• Log P: 2.723401
• 摩尔折射率: 104.2298 cm^3
• 极化性: 41.398857 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.01
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5