5-[4-(4-ethoxy-3-methylphenyl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 715379
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-3-27-18-8-7-14(9-13(18)2)5-4-6-19(24)23-11-16-15(21-12-22-16)10-17(23)20(25)26/h7-9,12,17H,3-6,10-11H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: CZRSUZIQPZPMJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.586444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59813064
• LogD (pH = 7.4): -0.6272764
• Log P: 0.6768491
• 摩尔折射率: 100.6088 cm^3
• 极化性: 38.610477 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7