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

• ChemBase编号: 527552
• 分子式: C15H11F3N6O
• 平均质量: 348.2826496
• 单一同位素质量: 348.09464366
• SMILES: n1(c2nc(C(=O)NC(C(F)(F)F)c3ncccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H11F3N6O/c16-15(17,18)13(10-4-1-2-7-19-10)23-14(25)11-5-3-6-12(22-11)24-8-20-21-9-24/h1-9,13H,(H,23,25)
• InChIKey: FXRBHVMRGWKFPV-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-2-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 6-(1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-2-carboxamide
• 别名: 6-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.58664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3596485
• LogD (pH = 7.4): 1.343951
• Log P: 1.3682356
• 摩尔折射率: 93.1112 cm^3
• 极化性: 29.624096 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: 0.75
• LOG S: -1.08
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5