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

• ChemBase编号: 355678
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O/c1-28-18-6-4-5-16(13-18)23-25-21-10-12-27(15-22(21)26-23)11-9-17-14-24-20-8-3-2-7-19(17)20/h2-8,13-14,24H,9-12,15H2,1H3,(H,25,26)
• InChIKey: FFNWJARJVLYYSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1811624
• LogD (pH = 7.4): 3.0024748
• Log P: 3.587828
• 摩尔折射率: 122.3497 cm^3
• 极化性: 44.643604 Å^3
• 极化表面积: 56.94 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: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.14
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 5