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

• ChemBase编号: 771033
• 分子式: C16H24N6O4
• 平均质量: 364.39956
• 单一同位素质量: 364.18590328
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c([nH]c(=O)[nH]2)C(=O)OCC)CCC1)CC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O4/c1-3-22-13(19-20-16(22)25)10-6-5-7-21(8-10)9-11-12(14(23)26-4-2)18-15(24)17-11/h10H,3-9H2,1-2H3,(H,20,25)(H2,17,18,24)
• InChIKey: VBTOVYVODXOMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.76
• 极化表面积: 128.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.841877
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3357754
• LogD (pH = 7.4): 0.29859394
• Log P: 0.33268535
• 摩尔折射率: 94.6523 cm^3
• 极化性: 35.61135 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 7