2-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 360815
• 分子式: C14H14F3N3OS
• 平均质量: 329.3406696
• 单一同位素质量: 329.08096774
• SMILES: c1(nc(sc1)CCC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H14F3N3OS/c1-2-5-11-19-10(8-22-11)13(21)20-12(14(15,16)17)9-6-3-4-7-18-9/h3-4,6-8,12H,2,5H2,1H3,(H,20,21)
• InChIKey: CDOJIXLOGAWBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.50772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.107146
• LogD (pH = 7.4): 3.0867944
• Log P: 3.1156995
• 摩尔折射率: 75.667 cm^3
• 极化性: 28.201958 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.58
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6