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

• ChemBase编号: 861089
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCc2c(c(n[nH]2)C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C17H24N6O2/c1-12-13(2)19-20-15(12)4-5-16(24)23-8-6-22(7-9-23)14-10-17(25)21(3)18-11-14/h10-11H,4-9H2,1-3H3,(H,19,20)
• InChIKey: OZWWHEULMYTARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3329673
• LogD (pH = 7.4): -0.33169818
• Log P: -0.33168197
• 摩尔折射率: 97.5476 cm^3
• 极化性: 35.387264 Å^3
• 极化表面积: 84.9 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: 1
• Log P: -1.8
• LOG S: -1.48
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4