N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 382637
• 分子式: C15H14F3N7O2
• 平均质量: 381.3125696
• 单一同位素质量: 381.11610738
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H14F3N7O2/c1-8(12-20-14(27)23-22-12)19-13(26)11-7-25(24-21-11)6-9-4-2-3-5-10(9)15(16,17)18/h2-5,7-8H,6H2,1H3,(H,19,26)(H2,20,22,23,27)
• InChIKey: OZHVSJCOXLOFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7924267
• LogD (pH = 7.4): 1.753305
• Log P: 1.7929531
• 摩尔折射率: 98.6082 cm^3
• 极化性: 31.599289 Å^3
• 极化表面积: 113.3 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: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.72
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6