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

• ChemBase编号: 309950
• 分子式: C9H13N3O2
• 平均质量: 195.21842
• 单一同位素质量: 195.10077667
• SMILES: c1(c2c(n(n1)C)CCNC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1CNCC2)C
• InChI: InChI=1S/C9H13N3O2/c1-12-7-3-4-10-5-6(7)8(11-12)9(13)14-2/h10H,3-5H2,1-2H3
• InChIKey: MGIANVZIADBITO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20491795

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3846402
• LogD (pH = 7.4): -0.67252684
• Log P: -0.120029844
• 摩尔折射率: 63.1602 cm^3
• 极化性: 19.611475 Å^3
• 极化表面积: 56.15 Å^2