5-(2-phenylethyl)-4-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 670261
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c12c([nH]cn1)CCN(C2CCC)CCc1ccccc1
• Canonical SMILES: CCCC1N(CCc2ccccc2)CCc2c1nc[nH]2
• InChI: InChI=1S/C17H23N3/c1-2-6-16-17-15(18-13-19-17)10-12-20(16)11-9-14-7-4-3-5-8-14/h3-5,7-8,13,16H,2,6,9-12H2,1H3,(H,18,19)
• InChIKey: LCFKEAKMIMUGHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000583
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8640129
• LogD (pH = 7.4): 2.6389492
• Log P: 3.1578221
• 摩尔折射率: 83.3173 cm^3
• 极化性: 32.137573 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5