6-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 704952
• 分子式: C15H11F3N6O
• 平均质量: 348.2826496
• 单一同位素质量: 348.09464366
• SMILES: n1(c2ncc(C(=O)NC(C(F)(F)F)c3cnccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H11F3N6O/c16-15(17,18)13(10-2-1-5-19-6-10)23-14(25)11-3-4-12(20-7-11)24-8-21-22-9-24/h1-9,13H,(H,23,25)
• InChIKey: BRHKCTCYCVHXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.297799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68725777
• LogD (pH = 7.4): 0.74788
• Log P: 0.7487241
• 摩尔折射率: 93.9303 cm^3
• 极化性: 29.618322 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.27
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5