ethyl 5-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 465476
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CCN(c2cc(=O)n(nc2)C)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O4/c1-3-26-15(24)14-12(18-16(25)19-14)10-21-4-6-22(7-5-21)11-8-13(23)20(2)17-9-11/h8-9H,3-7,10H2,1-2H3,(H2,18,19,25)
• InChIKey: QDPJDFIDRQJQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.850577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4010752
• LogD (pH = 7.4): -0.90759355
• Log P: -0.8810275
• 摩尔折射率: 96.871 cm^3
• 极化性: 35.361618 Å^3
• 极化表面积: 106.58 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: 2
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 6