methyl 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 698151
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(=O)c(cn(c1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)c1onc(n1)c1ccc(nn1)C)C(C)C
• InChI: InChI=1S/C17H17N5O4/c1-9(2)22-7-11(14(23)12(8-22)17(24)25-4)16-18-15(21-26-16)13-6-5-10(3)19-20-13/h5-9H,1-4H3
• InChIKey: GKSLSXDKACOSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-isopropyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxopyridine-3-carboxylate
• 别名: methyl 1-isopropyl-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,4-dihydro-3-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2085905
• LogD (pH = 7.4): 2.2086074
• Log P: 2.2086077
• 摩尔折射率: 104.8043 cm^3
• 极化性: 35.043697 Å^3
• 极化表面积: 111.31 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: 8
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.37
• 极化表面积: 113.0 Å^2
• 可自由旋转的化学键: 5