3-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)-1H-indole

• ChemBase编号: 718607
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c12nc[nH]c1CCNC2(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4/c1-17(16-15(7-9-21-17)19-11-20-16)8-6-12-10-18-14-5-3-2-4-13(12)14/h2-5,10-11,18,21H,6-9H2,1H3,(H,19,20)
• InChIKey: DQTNKRMJQKBGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)-1H-indole
• IUPAC传统名: 3-(2-{4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)-1H-indole
• 别名: 4-[2-(1H-indol-3-yl)ethyl]-4-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9646635
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.1521548
• LogD (pH = 7.4): 1.3927746
• Log P: 2.426972
• 摩尔折射率: 84.5498 cm^3
• 极化性: 33.677742 Å^3
• 极化表面积: 56.5 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: 3
• Log P: 2.17
• LOG S: -2.09
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 3