N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 431374
• 分子式: C12H11F3N4O2
• 平均质量: 300.2365496
• 单一同位素质量: 300.08341027
• SMILES: c1([nH]nnc1)C(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c13-12(14,15)21-10-4-2-1-3-8(10)5-6-16-11(20)9-7-17-19-18-9/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)
• InChIKey: FKIMBAHWYKNODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.162068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.251869
• LogD (pH = 7.4): 1.22593
• Log P: 2.3351173
• 摩尔折射率: 64.3929 cm^3
• 极化性: 24.439783 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6