N-(2-hydroxyethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 631497
• 分子式: C13H13F3N4O2
• 平均质量: 314.2631296
• 单一同位素质量: 314.09906034
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2/c14-13(15,16)10-3-1-2-9(6-10)7-20-8-11(18-19-20)12(22)17-4-5-21/h1-3,6,8,21H,4-5,7H2,(H,17,22)
• InChIKey: FOQMMWYISLYCBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3926159
• LogD (pH = 7.4): 1.3925967
• Log P: 1.3926163
• 摩尔折射率: 83.8001 cm^3
• 极化性: 26.097614 Å^3
• 极化表面积: 80.04 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: 0.11
• LOG S: -2.9
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6