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

• ChemBase编号: 309926
• 分子式: C8H12N4O
• 平均质量: 180.20708
• 单一同位素质量: 180.10111102
• SMILES: c1(c2c(n(n1)C)CCNC2)C(=O)N
• Canonical SMILES: NC(=O)c1nn(c2c1CNCC2)C
• InChI: InChI=1S/C8H12N4O/c1-12-6-2-3-10-4-5(6)7(11-12)8(9)13/h10H,2-4H2,1H3,(H2,9,13)
• InChIKey: PGHGGDLINALNJD-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-carboxamide
• IUPAC传统名: 1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

登记号

• MDL号: MFCD20491796

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.769764
• LogD (pH = 7.4): -2.0594509
• Log P: -1.0728666
• 摩尔折射率: 60.2133 cm^3
• 极化性: 18.019806 Å^3
• 极化表面积: 72.94 Å^2