1-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 479726
• 分子式: C16H12F3N5O
• 平均质量: 347.2945896
• 单一同位素质量: 347.09939469
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H12F3N5O/c17-16(18,19)14(12-8-4-5-9-20-12)21-15(25)13-10-24(23-22-13)11-6-2-1-3-7-11/h1-10,14H,(H,21,25)
• InChIKey: ZGDASCRYAIDGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8852437
• LogD (pH = 7.4): 2.872834
• Log P: 2.8936803
• 摩尔折射率: 83.5087 cm^3
• 极化性: 31.04364 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.655407
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.31
• LOG S: -2.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4