methyl 3-ethyl-2-(furan-3-yl)-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 476716
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)c1cocc1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)c1cocc1
• InChI: InChI=1S/C14H13N3O3/c1-3-17-12(9-4-5-20-8-9)16-11-6-10(14(18)19-2)7-15-13(11)17/h4-8H,3H2,1-2H3
• InChIKey: JCOJAYBJNGJWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethyl-2-(furan-3-yl)-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-ethyl-2-(furan-3-yl)imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-(3-furyl)-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.158229
• LogD (pH = 7.4): 2.15827
• Log P: 2.1582704
• 摩尔折射率: 82.0498 cm^3
• 极化性: 28.26528 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.18
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4