1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 360208
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1(C2CN(C(=O)Cn3c(=O)c(C(F)(F)F)ccc3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-10-6-11(2)23(20-10)12-7-22(8-12)14(24)9-21-5-3-4-13(15(21)25)16(17,18)19/h3-6,12H,7-9H2,1-2H3
• InChIKey: DBBLLTZCCODKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.255337
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56496805
• LogD (pH = 7.4): 0.5676289
• Log P: 0.5676629
• 摩尔折射率: 96.3666 cm^3
• 极化性: 30.828108 Å^3
• 极化表面积: 58.44 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: 1.31
• LOG S: -2.9
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4