6-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 354260
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)CC(=O)N(CC1CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(c2ccc(cc2)Cl)C(=O)CN1C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H23ClN4O3/c1-3-4-5-16-12-24(15-8-6-14(21)7-9-15)19(27)13-25(16)20(28)17-10-11-18(26)23(2)22-17/h6-11,16H,3-5,12-13H2,1-2H3
• InChIKey: PNBQPTLYEYREPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[2-butyl-4-(4-chlorophenyl)-5-oxo-1-piperazinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.277827
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5638878
• LogD (pH = 7.4): 2.5638878
• Log P: 2.5638878
• 摩尔折射率: 107.203 cm^3
• 极化性: 40.668705 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: 1.8
• LOG S: -3.67
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5