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

• ChemBase编号: 822939
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)17-9-5-4-8-16(17)13-27-14-18(24-25-27)19(29)26(10-11-28)12-15-6-2-1-3-7-15/h1-9,14,28H,10-13H2
• InChIKey: XZKKVOFUEGFUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3407655
• LogD (pH = 7.4): 3.3407655
• Log P: 3.3407655
• 摩尔折射率: 113.3094 cm^3
• 极化性: 37.303955 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.57
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7