2,5-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 610754
• 分子式: C13H12F3N3OS
• 平均质量: 315.3140896
• 单一同位素质量: 315.06531768
• SMILES: c1(nc(sc1C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1sc(c(n1)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C13H12F3N3OS/c1-7-10(18-8(2)21-7)12(20)19-11(13(14,15)16)9-4-3-5-17-6-9/h3-6,11H,1-2H3,(H,19,20)
• InChIKey: VQZIWIBSSKDKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.064067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3217282
• LogD (pH = 7.4): 2.3819559
• Log P: 2.3827949
• 摩尔折射率: 71.9425 cm^3
• 极化性: 26.327621 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: 2.07
• LOG S: -1.97
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4