3,5-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 670558
• 分子式: C11H9F2N3OS
• 平均质量: 269.2704664
• 单一同位素质量: 269.04343936
• SMILES: c1(ncc(cc1F)F)C(=O)NCCc1nccs1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCCc1nccs1
• InChI: InChI=1S/C11H9F2N3OS/c12-7-5-8(13)10(16-6-7)11(17)15-2-1-9-14-3-4-18-9/h3-6H,1-2H2,(H,15,17)
• InChIKey: BTKKFRCHQZOMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.878086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1942047
• LogD (pH = 7.4): 1.1945829
• Log P: 1.194589
• 摩尔折射率: 61.7844 cm^3
• 极化性: 22.923237 Å^3
• 极化表面积: 54.88 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: 0.88
• LOG S: -3.79
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4