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

• ChemBase编号: 309907
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CNCC2
• InChI: InChI=1S/C8H11N3O2/c1-13-8(12)7-5-4-9-3-2-6(5)10-11-7/h9H,2-4H2,1H3,(H,10,11)
• InChIKey: JUNPOZIIIIIMGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21364394

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5191507
• LogD (pH = 7.4): -0.8062841
• Log P: -0.24370591
• 摩尔折射率: 47.9442 cm^3
• 极化性: 17.859568 Å^3
• 极化表面积: 67.01 Å^2