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

• ChemBase编号: 746442
• 分子式: C14H12F3N7O
• 平均质量: 351.2865896
• 单一同位素质量: 351.1055427
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCc1n[nH]cn1
• InChI: InChI=1S/C14H12F3N7O/c15-14(16,17)10-4-2-1-3-9(10)6-24-7-11(21-23-24)13(25)18-5-12-19-8-20-22-12/h1-4,7-8H,5-6H2,(H,18,25)(H,19,20,22)
• InChIKey: SNBMZDJSMJOJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.05
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6475339
• LogD (pH = 7.4): 1.6302223
• Log P: 1.647835
• 摩尔折射率: 94.4926 cm^3
• 极化性: 29.183443 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.774657
• 质子受体: 5