2-{1-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 316008
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(nnn(c1)CCc1c[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c24-19(25)16-7-2-1-6-15(16)18-12-23(22-21-18)10-9-13-11-20-17-8-4-3-5-14(13)17/h1-8,11-12,20H,9-10H2,(H,24,25)
• InChIKey: NIVOUAVTMVXIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2966926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6365094
• LogD (pH = 7.4): 0.39592353
• Log P: 3.822785
• 摩尔折射率: 105.7929 cm^3
• 极化性: 37.883884 Å^3
• 极化表面积: 83.8 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5