N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 751139
• 分子式: C10H8F3N5O
• 平均质量: 271.1986296
• 单一同位素质量: 271.06809456
• SMILES: C(NC(=O)c1[nH]nnc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C10H8F3N5O/c11-10(12,13)8(6-3-1-2-4-14-6)16-9(19)7-5-15-18-17-7/h1-5,8H,(H,16,19)(H,15,17,18)
• InChIKey: PXQZWSJKSBLSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1435857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55115
• LogD (pH = 7.4): -0.49470592
• Log P: 0.64619654
• 摩尔折射率: 59.0839 cm^3
• 极化性: 21.09085 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -0.5
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4