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

• ChemBase编号: 488200
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(N1Cc2[nH]cnc2CC1C(=O)O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C18H21N3O4/c1-10-4-5-11(2)17(12(10)3)25-8-16(22)21-7-14-13(19-9-20-14)6-15(21)18(23)24/h4-5,9,15H,6-8H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: UFFQLAHGHYWPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5176857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41580528
• LogD (pH = 7.4): -0.7019902
• Log P: 0.4742098
• 摩尔折射率: 91.3516 cm^3
• 极化性: 34.79659 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4