2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 412315
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1c(N2CCN(CC(=O)N(CC=C)CC=C)CC2)cn[nH]c1=O
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1)CC=C
• InChI: InChI=1S/C16H23N5O2/c1-3-5-21(6-4-2)16(23)13-19-7-9-20(10-8-19)14-11-15(22)18-17-12-14/h3-4,11-12H,1-2,5-10,13H2,(H,18,22)
• InChIKey: QNWVUOOVLMENJM-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,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.379476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4220678
• LogD (pH = 7.4): -0.27348992
• Log P: -0.1933376
• 摩尔折射率: 91.7308 cm^3
• 极化性: 33.835346 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.26
• LOG S: -3.05
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7