N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 466089
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H22N8O2/c1-3-23-17-10-13(19-23)18-14(24)11-22-15(25)8-12(9-16-22)21-6-4-20(2)5-7-21/h8-10H,3-7,11H2,1-2H3,(H,18,19,24)
• InChIKey: GNWXVVPESIUHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.762336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2682319
• LogD (pH = 7.4): -1.5253295
• Log P: -0.93484336
• 摩尔折射率: 107.8579 cm^3
• 极化性: 34.30232 Å^3
• 极化表面积: 98.96 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: 6
• 质子供体: 1
• Log P: -2.29
• LOG S: -1.08
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 5