2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 333246
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-17(13(3)22)12(2)21(19-11)10-16(23)20-8-15(9-20)14-4-6-18-7-5-14/h4-7,15H,8-10H2,1-3H3
• InChIKey: UPIHXBOQQGJURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1-{2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]ethyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4228844
• LogD (pH = 7.4): -0.3097407
• Log P: -0.3080324
• 摩尔折射率: 98.0565 cm^3
• 极化性: 32.798115 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.72
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4