N-benzyl-2-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 537853
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: C(=O)(N(CC(F)(F)F)Cc1ccccc1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N(CC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)11-25(10-13-6-2-1-3-7-13)17(26)15-9-5-4-8-14(15)16-22-12-23-24-16/h1-9,12H,10-11H2,(H,22,23,24)
• InChIKey: UIHIAKWPWPJYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: N-benzyl-2-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: N-benzyl-2-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.821697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.884701
• LogD (pH = 7.4): 3.8691041
• Log P: 3.8849435
• 摩尔折射率: 103.2651 cm^3
• 极化性: 33.693417 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6