5-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 698158
• 分子式: C16H23ClN6O
• 平均质量: 350.84642
• 单一同位素质量: 350.16218707
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1cnn(c(=O)c1)C)Cl)C
• InChI: InChI=1S/C16H23ClN6O/c1-4-14-13(16(17)21(3)19-14)11-22-5-7-23(8-6-22)12-9-15(24)20(2)18-10-12/h9-10H,4-8,11H2,1-3H3
• InChIKey: QSGYMUCWGARDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.550622
• LogD (pH = 7.4): 0.65862936
• Log P: 0.7527405
• 摩尔折射率: 108.1422 cm^3
• 极化性: 35.761925 Å^3
• 极化表面积: 56.97 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: 0.96
• LOG S: -2.58
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4