butyl 2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate

• ChemBase编号: 466012
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)OCCCC)C2
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-3-11-22-17(21)20-10-9-14-15(12-20)19-16(18-14)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,18,19)
• InChIKey: GDTDCZBHFFNHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate
• IUPAC传统名: butyl 2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate
• 别名: butyl 2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 11.738951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5686781
• LogD (pH = 7.4): 2.7996786
• Log P: 2.8036873
• 摩尔折射率: 95.2008 cm^3
• 极化性: 33.304836 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5