1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 309592
• 分子式: C9H13N3O2
• 平均质量: 195.21842
• 单一同位素质量: 195.10077667
• SMILES: c1(c2c(n(n1)CC)CCNC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCNC2)C(=O)O
• InChI: InChI=1S/C9H13N3O2/c1-2-12-7-3-4-10-5-6(7)8(11-12)9(13)14/h10H,2-5H2,1H3,(H,13,14)
• InChIKey: NIIHZURZIJHFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

登记号

• CAS号: 1256643-36-3
• MDL号: MFCD18381936

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3815317
• LogD (pH = 7.4): -2.400008
• Log P: -2.3813791
• 摩尔折射率: 63.1397 cm^3
• 极化性: 19.368948 Å^3
• 极化表面积: 67.15 Å^2