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

• ChemBase编号: 478696
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(c(=O)n(CC(=O)N2CC(n3nc(cc3C)C)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-11-8-12(2)24(21-11)13-5-7-22(9-13)15(25)10-23-6-3-4-14(16(23)26)17(18,19)20/h3-4,6,8,13H,5,7,9-10H2,1-2H3
• InChIKey: KJWOFNJRVYBTLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.27486
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6248542
• LogD (pH = 7.4): 0.6275877
• Log P: 0.62762266
• 摩尔折射率: 101.232 cm^3
• 极化性: 32.63636 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.34
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4