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

• ChemBase编号: 475132
• 分子式: C12H13F3N4O
• 平均质量: 286.2530296
• 单一同位素质量: 286.10414572
• SMILES: c1(c(=O)n(Cc2n(cnn2)C(C)C)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C12H13F3N4O/c1-8(2)19-7-16-17-10(19)6-18-5-3-4-9(11(18)20)12(13,14)15/h3-5,7-8H,6H2,1-2H3
• InChIKey: DHSHBHDHDBDPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(4-isopropyl-4H-1,2,4-triazol-3-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): 0.71618104
• LogD (pH = 7.4): 0.71629107
• Log P: 0.7162925
• 摩尔折射率: 69.4063 cm^3
• 极化性: 24.042562 Å^3
• 极化表面积: 51.02 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: 1.27
• LOG S: -2.37
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4