ethyl 3,5-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 837122
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(c([nH]c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C16H17N5O3/c1-5-23-16(22)13-9(3)12(10(4)17-13)15-18-14(21-24-15)11-7-6-8(2)19-20-11/h6-7,17H,5H2,1-4H3
• InChIKey: YKCIUBUHQKTFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.2800665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3798635
• LogD (pH = 7.4): 2.3793955
• Log P: 2.379887
• 摩尔折射率: 110.7138 cm^3
• 极化性: 33.53525 Å^3
• 极化表面积: 106.79 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: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.38
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 5