2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 683050
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-5-6-7-14-17(24)19(4)8-9-20(14)16(23)11-21-15(22)10-12(2)13(3)18-21/h10,14H,5-9,11H2,1-4H3
• InChIKey: KKANMCUPICZDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethylpyridazin-3-one
• 别名: 2-[2-(2-butyl-4-methyl-3-oxo-1-piperazinyl)-2-oxoethyl]-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.481784
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36801356
• LogD (pH = 7.4): 0.36801362
• Log P: 0.36801362
• 摩尔折射率: 91.3425 cm^3
• 极化性: 34.73545 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.42
• LOG S: -2.0
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5