N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 643660
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H27N7O2/c1-4-16(14-10-19-23(3)12-14)21-17(26)13-25-18(27)9-15(11-20-25)24-7-5-22(2)6-8-24/h9-12,16H,4-8,13H2,1-3H3,(H,21,26)
• InChIKey: KMZZWQFYRSTGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: 2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]-N-[1-(1-methylpyrazol-4-yl)propyl]acetamide
• 别名: 2-[4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.678327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8978772
• LogD (pH = 7.4): -1.1547214
• Log P: -0.56440663
• 摩尔折射率: 115.8642 cm^3
• 极化性: 38.82219 Å^3
• 极化表面积: 86.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.3
• LOG S: -1.27
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 6