N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 760684
• 分子式: C15H11F3N4O
• 平均质量: 320.2692496
• 单一同位素质量: 320.08849565
• SMILES: c1(n2c(ccn2)ccc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cccc2n1ncc2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H11F3N4O/c16-15(17,18)13(10-3-2-7-19-9-10)21-14(23)12-5-1-4-11-6-8-20-22(11)12/h1-9,13H,(H,21,23)
• InChIKey: NUZHAQXIFPGUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5676155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9580578
• LogD (pH = 7.4): 2.0183249
• Log P: 2.0191646
• 摩尔折射率: 87.4065 cm^3
• 极化性: 28.455015 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.1
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3