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

• ChemBase编号: 615132
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-8-9-18(24)23(20-14)13-19(25)22-11-10-21(12-15(22)2)16-6-4-5-7-17(16)26-3/h4-9,15H,10-13H2,1-3H3
• InChIKey: QOANRKBEQNRGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5605955
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0419551
• LogD (pH = 7.4): 1.0423102
• Log P: 1.0423148
• 摩尔折射率: 100.4649 cm^3
• 极化性: 37.54952 Å^3
• 极化表面积: 65.45 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: 0.35
• LOG S: -3.41
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4