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

• ChemBase编号: 688528
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: c12C(c3cc(c4c(C)cccc4)ccc3)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H19N3/c1-13-5-2-3-8-16(13)14-6-4-7-15(11-14)18-19-17(9-10-20-18)21-12-22-19/h2-8,11-12,18,20H,9-10H2,1H3,(H,21,22)
• InChIKey: NYVPJLRRQHNJGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4666494
• LogD (pH = 7.4): 2.9235873
• Log P: 3.3228607
• 摩尔折射率: 89.5714 cm^3
• 极化性: 35.791607 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.73
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2