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

• ChemBase编号: 697673
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: c12c([nH]cn1)CCN(C2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H19N3/c1-2-4-16(5-3-1)17-8-6-15(7-9-17)12-22-11-10-18-19(13-22)21-14-20-18/h1-9,14H,10-13H2,(H,20,21)
• InChIKey: QVAJAIIKLXGOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8831493
• LogD (pH = 7.4): 2.5772798
• Log P: 2.980531
• 摩尔折射率: 90.0796 cm^3
• 极化性: 35.87606 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.76
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3