3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 394075
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1CCN(CC1)c1cnccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(25-16(3)20(17(4)26)15(2)22-25)12-19(27)24-10-8-23(9-11-24)18-6-5-7-21-13-18/h5-7,13-14H,8-12H2,1-4H3
• InChIKey: MPZULXKEAIJDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one
• 别名: 1-(3,5-dimethyl-1-{1-methyl-3-oxo-3-[4-(3-pyridinyl)-1-piperazinyl]propyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.32417
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2938682
• LogD (pH = 7.4): 0.5765082
• Log P: 0.58223283
• 摩尔折射率: 116.3155 cm^3
• 极化性: 39.462296 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.97
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5