2-hydroxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 556223
• 分子式: C16H12F3N5O3
• 平均质量: 379.2933896
• 单一同位素质量: 379.08922393
• SMILES: n1c(noc1CN(C(=O)c1c(nc(C(F)(F)F)cc1)O)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H12F3N5O3/c1-24(8-12-22-13(23-27-12)10-4-2-3-7-20-10)15(26)9-5-6-11(16(17,18)19)21-14(9)25/h2-7H,8H2,1H3,(H,21,25)
• InChIKey: ZQHVJHWJHZEVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.640627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4719589
• LogD (pH = 7.4): 3.4695687
• Log P: 3.4719894
• 摩尔折射率: 98.1069 cm^3
• 极化性: 31.99285 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.35
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5