5-[3-(3,4-dimethoxyphenyl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 501268
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2C(=O)O)nc[nH]3)ccc1OC
• InChI: InChI=1S/C18H21N3O5/c1-25-13-5-3-11(9-14(13)26-2)4-6-15(22)21-8-7-12-16(20-10-19-12)17(21)18(23)24/h3,5,9-10,17H,4,6-8H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: VZAOMCAQLDJEES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.952582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5991802
• LogD (pH = 7.4): -1.8474829
• Log P: -0.4609769
• 摩尔折射率: 92.8314 cm^3
• 极化性: 35.72952 Å^3
• 极化表面积: 104.75 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: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.41
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 6