ethyl 1-ethyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 615888
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)CC
• InChI: InChI=1S/C15H19N5O4/c1-4-20-11-6-7-19(14(21)12-9(3)17-24-18-12)8-10(11)13(16-20)15(22)23-5-2/h4-8H2,1-3H3
• InChIKey: DTFUMULPARHTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16376841
• LogD (pH = 7.4): 0.16376854
• Log P: 0.16376856
• 摩尔折射率: 97.4839 cm^3
• 极化性: 31.307621 Å^3
• 极化表面积: 103.35 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: 1.65
• LOG S: -3.25
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 2