5-[(2-phenylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 652594
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C1(N(Cc2c(c3ccccc3)cccc2)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-20(25)19-18-17(21-13-22-18)10-11-23(19)12-15-8-4-5-9-16(15)14-6-2-1-3-7-14/h1-9,13,19H,10-12H2,(H,21,22)(H,24,25)
• InChIKey: BKGVCLYYCJAVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-phenylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(2-phenylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(2-biphenylylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.1
• LOG S: -5.5
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 96.0597 cm^3
• 极化性: 38.127666 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.2585938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25947928
• LogD (pH = 7.4): 0.41955644
• Log P: 0.44965145