1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 648036
• 分子式: C12H12F3N3OS
• 平均质量: 303.3033896
• 单一同位素质量: 303.06531768
• SMILES: c1(c(=O)n(Cc2c(nns2)C(C)C)ccc1)C(F)(F)F
• Canonical SMILES: CC(c1nnsc1Cn1cccc(c1=O)C(F)(F)F)C
• InChI: InChI=1S/C12H12F3N3OS/c1-7(2)10-9(20-17-16-10)6-18-5-3-4-8(11(18)19)12(13,14)15/h3-5,7H,6H2,1-2H3
• InChIKey: KMHYJBVJRZEMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8210573
• LogD (pH = 7.4): 2.821058
• Log P: 2.821058
• 摩尔折射率: 70.7192 cm^3
• 极化性: 25.086758 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.72
• LOG S: -3.73
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4