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

• ChemBase编号: 688578
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C16H17N3O5/c1-23-11-4-3-9(7-12(11)24-2)15(20)19-6-5-10-13(18-8-17-10)14(19)16(21)22/h3-4,7-8,14H,5-6H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: UBHGBQZQMMSJPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6850264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0302091
• LogD (pH = 7.4): -2.2776668
• Log P: -0.9008891
• 摩尔折射率: 84.179 cm^3
• 极化性: 31.868431 Å^3
• 极化表面积: 104.75 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.99
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 4