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

• ChemBase编号: 735438
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2n(c(nc2)C)C)CC1)C
• Canonical SMILES: Cc1ncc(n1C)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N6O/c1-12-16-9-14(18(12)2)11-20-4-6-21(7-5-20)13-8-15(22)19(3)17-10-13/h8-10H,4-7,11H2,1-3H3
• InChIKey: CZWIQLPPJFQMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5583363
• LogD (pH = 7.4): -0.9783752
• Log P: -0.677809
• 摩尔折射率: 87.3842 cm^3
• 极化性: 31.995216 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -1.94
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3