5-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 786361
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)C(Oc1cc2c(cc1)CCC2)(C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C20H23N3O4/c1-20(2,27-14-7-6-12-4-3-5-13(12)10-14)19(26)23-9-8-15-16(22-11-21-15)17(23)18(24)25/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: CDNBTIHJYIBGMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1486807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9709716
• LogD (pH = 7.4): -0.2785213
• Log P: 1.0523311
• 摩尔折射率: 98.6326 cm^3
• 极化性: 37.814487 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: 1.68
• LOG S: -3.33
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4