5-[2-(3,4,5-trimethoxyphenyl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 401804
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CC(=O)N2Cc3nc[nH]c3CC2C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C18H21N3O6/c1-25-14-4-10(5-15(26-2)17(14)27-3)6-16(22)21-8-12-11(19-9-20-12)7-13(21)18(23)24/h4-5,9,13H,6-8H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: VTLSAQRIGSSFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4,5-trimethoxyphenyl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(3,4,5-trimethoxyphenyl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9078429
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5020218
• LogD (pH = 7.4): -2.722588
• Log P: -1.374916
• 摩尔折射率: 94.5434 cm^3
• 极化性: 36.452988 Å^3
• 极化表面积: 113.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.17
• 极化表面积: 113.98 Å^2
• 可自由旋转的化学键: 6