2-hydroxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 516430
• 分子式: C15H16F3N3O2S
• 平均质量: 359.3666496
• 单一同位素质量: 359.09153243
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)c1ccc(nc1O)C(F)(F)F)C)C
• InChI: InChI=1S/C15H16F3N3O2S/c1-8(2)13-19-9(7-24-13)6-21(3)14(23)10-4-5-11(15(16,17)18)20-12(10)22/h4-5,7-8H,6H2,1-3H3,(H,20,22)
• InChIKey: IVQBLIKYFJTTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.642386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0888567
• LogD (pH = 7.4): 4.0870323
• Log P: 4.0894814
• 摩尔折射率: 83.6099 cm^3
• 极化性: 30.68546 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5