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

• ChemBase编号: 306575
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c12c([nH]cn1)CNC(C2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1
• InChI: InChI=1S/C8H11N3O2/c1-13-8(12)6-2-5-7(3-9-6)11-4-10-5/h4,6,9H,2-3H2,1H3,(H,10,11)
• InChIKey: RFEAQJBHALKQQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 82523-06-6
• MDL号: MFCD20502459

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3911481
• LogD (pH = 7.4): -0.78521055
• Log P: -0.7613287
• 摩尔折射率: 45.4691 cm^3
• 极化性: 17.953007 Å^3
• 极化表面积: 67.01 Å^2