5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 306754
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CCc2c(C1)c([nH]n2)C(=O)O
• InChI: InChI=1S/C8H11N3O2/c1-11-3-2-6-5(4-11)7(8(12)13)10-9-6/h2-4H2,1H3,(H,9,10)(H,12,13)
• InChIKey: GJMHCCXFOSICSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

登记号

• CAS号: 1177283-79-2
• MDL号: MFCD11505276

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.86679
• LogD (pH = 7.4): -2.8723257
• Log P: -2.8652601
• 摩尔折射率: 48.1536 cm^3
• 极化性: 17.614716 Å^3
• 极化表面积: 69.22 Å^2