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

• ChemBase编号: 309630
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c1(c2c(n(n1)C)CCNC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CNCC2)C
• InChI: InChI=1S/C8H11N3O2/c1-11-6-2-3-9-4-5(6)7(10-11)8(12)13/h9H,2-4H2,1H3,(H,12,13)
• InChIKey: OBPGLHYECZFZNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1256643-10-3
• MDL号: MFCD18381941

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7383409
• LogD (pH = 7.4): -2.7567225
• Log P: -2.7381847
• 摩尔折射率: 58.3911 cm^3
• 极化性: 17.54281 Å^3
• 极化表面积: 67.15 Å^2