2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide

• ChemBase编号: 526506
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1c(N2CCN(CC(=O)NC(c3ccc(cc3)CCC)C)CC2)cn[nH]c1=O
• Canonical SMILES: CCCc1ccc(cc1)C(NC(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-4-17-5-7-18(8-6-17)16(2)23-21(28)15-25-9-11-26(12-10-25)19-13-20(27)24-22-14-19/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: GJLFSRPPWARMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide
• 别名: 2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.379399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6704072
• LogD (pH = 7.4): 1.6176684
• Log P: 1.6640935
• 摩尔折射率: 111.7833 cm^3
• 极化性: 41.979828 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.73
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7