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

• ChemBase编号: 643718
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-21(26)20-19-18(22-14-23-19)11-12-24(20)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17,20H,11-13H2,(H,22,23)(H,25,26)
• InChIKey: NABOODUQVTYHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.2564845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20192339
• LogD (pH = 7.4): 0.41403723
• Log P: 0.4133711
• 摩尔折射率: 100.2451 cm^3
• 极化性: 38.526363 Å^3

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.76