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

• ChemBase编号: 314839
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)C
• InChI: InChI=1S/C14H17N5O4/c1-4-22-14(21)12-9-7-19(6-5-10(9)18(3)15-12)13(20)11-8(2)16-23-17-11/h4-7H2,1-3H3
• InChIKey: AAQCSMHFFUGNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-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-methyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-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): -0.19303955
• LogD (pH = 7.4): -0.1930394
• Log P: -0.1930394
• 摩尔折射率: 92.7353 cm^3
• 极化性: 29.489641 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.82
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 2