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

• ChemBase编号: 481454
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(Oc2ccccc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-20(25)19-18-17(21-13-22-18)9-10-23(19)12-14-5-4-8-16(11-14)26-15-6-2-1-3-7-15/h1-8,11,13,19H,9-10,12H2,(H,21,22)(H,24,25)
• InChIKey: NNFDSFKHWCJJCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.5765747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70332235
• LogD (pH = 7.4): 0.5550662
• Log P: 0.8179321
• 摩尔折射率: 97.1643 cm^3
• 极化性: 37.494526 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.82
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5