methyl 3-{[4-(3,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate

• ChemBase编号: 222303
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C23H24N4O5/c1-30-17-10-15(11-18(12-17)31-2)21-20-19(24-13-25-20)7-8-27(21)23(29)26-16-6-4-5-14(9-16)22(28)32-3/h4-6,9-13,21H,7-8H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: QDMBRXBLALYGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(3,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-[4-(3,5-dimethoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoate

登记号

• PubChem SID: 164278213
• PubChem CID: 42648991

理论计算性质

• Acid pKa: 12.053889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8172939
• LogD (pH = 7.4): 2.3728182
• Log P: 2.3928535
• 摩尔折射率: 118.8023 cm^3
• 极化性: 44.784294 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds