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

• ChemBase编号: 454659
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(C2CN(C(=O)Cn3c(=O)c(ccc3)OC)C2)nc(cc1C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H20N4O3/c1-11-7-12(2)20(17-11)13-8-19(9-13)15(21)10-18-6-4-5-14(23-3)16(18)22/h4-7,13H,8-10H2,1-3H3
• InChIKey: VFGQEMGIVPSSGX-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-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.252388
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32900646
• LogD (pH = 7.4): -0.32634565
• Log P: -0.32631162
• 摩尔折射率: 97.7956 cm^3
• 极化性: 32.13468 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.0
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4