ethyl 4-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 593275
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c(CN2CCN(c3cc(=O)n(nc3)C)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O3/c1-3-25-16(24)15-12(9-17-19-15)11-21-4-6-22(7-5-21)13-8-14(23)20(2)18-10-13/h8-10H,3-7,11H2,1-2H3,(H,17,19)
• InChIKey: UUZQVCZKWVKVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8166685
• LogD (pH = 7.4): -0.00826986
• Log P: 0.024238346
• 摩尔折射率: 95.3038 cm^3
• 极化性: 34.795254 Å^3
• 极化表面积: 94.13 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.02
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6