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

• ChemBase编号: 754155
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCn1cncc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCn1cncc1
• InChI: InChI=1S/C16H15F3N6O/c17-16(18,19)13-4-2-1-3-12(13)9-25-10-14(22-23-25)15(26)21-6-8-24-7-5-20-11-24/h1-5,7,10-11H,6,8-9H2,(H,21,26)
• InChIKey: LTQVJEMDDRMJFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4579222
• LogD (pH = 7.4): 1.9222398
• Log P: 1.9896452
• 摩尔折射率: 99.4483 cm^3
• 极化性: 31.783407 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.27
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7