2-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 446864
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-6-15(7-5-13)21-10-11-22(14(2)12-21)18(24)16-8-9-17(23)20(3)19-16/h4-9,14H,10-12H2,1-3H3
• InChIKey: CEOVSVKEAYZTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1810927
• LogD (pH = 7.4): 2.1948402
• Log P: 2.1950183
• 摩尔折射率: 94.7532 cm^3
• 极化性: 34.941067 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -4.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2