1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 775558
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)8-4-2-1-3-7(8)5-17-6-9(10(18)19)15-16-17/h1-4,6H,5H2,(H,18,19)
• InChIKey: XFTGAFUFSRGGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0239537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2251047
• LogD (pH = 7.4): -0.8057188
• Log P: 2.6659849
• 摩尔折射率: 70.7889 cm^3
• 极化性: 21.349323 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.58
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4