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

• ChemBase编号: 403941
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C15H15F3N4O/c16-15(17,18)12-7-2-1-4-10(12)8-22-9-13(20-21-22)14(23)19-11-5-3-6-11/h1-2,4,7,9,11H,3,5-6,8H2,(H,19,23)
• InChIKey: JJWZFMCZQLQRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.833813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9928513
• LogD (pH = 7.4): 2.9928374
• Log P: 2.9928515
• 摩尔折射率: 89.32 cm^3
• 极化性: 28.301987 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4