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

• ChemBase编号: 861195
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(ncn1CCn1nnc(c1)C)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-15-13-26(24-23-15)12-11-25-14-22-19(16-7-3-2-4-8-16)20(25)17-9-5-6-10-18(17)21(27)28/h2-10,13-14H,11-12H2,1H3,(H,27,28)
• InChIKey: ZLBFAEDVLSMIBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2744071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7781957
• LogD (pH = 7.4): 0.2962655
• Log P: 2.1235225
• 摩尔折射率: 116.8845 cm^3
• 极化性: 42.18847 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6