5-(4-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 419374
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C(Nc2ccc(cc2)OC)(C)C)CC1)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C20H27N5O3/c1-20(2,22-15-5-7-17(28-4)8-6-15)19(27)25-11-9-24(10-12-25)16-13-18(26)23(3)21-14-16/h5-8,13-14,22H,9-12H2,1-4H3
• InChIKey: XZALTWNGFQVAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-{4-[N-(4-methoxyphenyl)-2-methylalanyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 17.175188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6654151
• LogD (pH = 7.4): 0.6675252
• Log P: 0.6675522
• 摩尔折射率: 110.2362 cm^3
• 极化性: 40.531433 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5