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

• ChemBase编号: 221543
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccc(cc1)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)8-9-27(21)23(29)26-16-6-4-14(5-7-16)22(28)32-3/h4-7,10-13,21H,8-9H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: MHCGUEJBHUWTCL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277453
• PubChem CID: 42648837

理论计算性质

• Acid pKa: 11.985735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8172939
• LogD (pH = 7.4): 2.3728168
• Log P: 2.3928535
• 摩尔折射率: 118.8023 cm^3
• 极化性: 44.784264 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