1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 456723
• 分子式: C10H7ClFN3O2
• 平均质量: 255.6328832
• 单一同位素质量: 255.02108238
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H7ClFN3O2/c11-8-3-7(12)2-1-6(8)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
• InChIKey: YDPAMHUYLIYTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0239508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.094000176
• LogD (pH = 7.4): -0.93682104
• Log P: 2.534883
• 摩尔折射率: 69.8364 cm^3
• 极化性: 21.739542 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.15
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3