4-(pyrrolidine-1-carbonyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 581988
• 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)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C15H15F3N4O/c16-15(17,18)12-6-2-1-5-11(12)9-22-10-13(19-20-22)14(23)21-7-3-4-8-21/h1-2,5-6,10H,3-4,7-9H2
• InChIKey: GSIMBLIBTPSQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7121918
• LogD (pH = 7.4): 2.7121918
• Log P: 2.7121918
• 摩尔折射率: 89.9455 cm^3
• 极化性: 28.301893 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3