6-methyl-2-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 777071
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1nc(C)ccc1=O)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-6-4-5-7-17(14)21-10-11-22(16(3)12-21)19(25)13-23-18(24)9-8-15(2)20-23/h4-9,16H,10-13H2,1-3H3
• InChIKey: XUSKXWAUUWMZAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5605955
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7049195
• LogD (pH = 7.4): 1.7132996
• Log P: 1.7134075
• 摩尔折射率: 99.0429 cm^3
• 极化性: 36.780994 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3