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

• ChemBase编号: 223779
• 分子式: C22H22N4O5
• 平均质量: 422.43388
• 单一同位素质量: 422.15901982
• SMILES: N1(C(=O)Nc2ccc(C(=O)O)cc2)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22N4O5/c1-30-16-9-14(10-17(11-16)31-2)20-19-18(23-12-24-19)7-8-26(20)22(29)25-15-5-3-13(4-6-15)21(27)28/h3-6,9-12,20H,7-8H2,1-2H3,(H,23,24)(H,25,29)(H,27,28)
• InChIKey: VPXPZYQYFHJKBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279689
• PubChem CID: 49652484

理论计算性质

• Acid pKa: 4.1346755
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.75552976
• LogD (pH = 7.4): -0.4263554
• Log P: 0.8309821
• 摩尔折射率: 114.0332 cm^3
• 极化性: 42.70422 Å^3
• 极化表面积: 116.78 Å^2
• 可自由旋转的化学键: 5
• 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