5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 718431
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-19-8-3-2-7-16(19)14-5-4-6-15(11-14)20(24)23-10-9-17-18(12-23)22-13-21-17/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)
• InChIKey: UVSYVTDZZCLFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[3-(2-methoxyphenyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(2'-methoxybiphenyl-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6482774
• LogD (pH = 7.4): 2.162793
• Log P: 2.1794555
• 摩尔折射率: 96.8719 cm^3
• 极化性: 37.835224 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3