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

• ChemBase编号: 668458
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O/c1-20-9-12(13-4-2-3-5-16(13)20)8-17(22)21-7-6-14-15(10-21)19-11-18-14/h2-5,9,11H,6-8,10H2,1H3,(H,18,19)
• InChIKey: SKROBYXOGNHFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46119916
• LogD (pH = 7.4): 0.9758335
• Log P: 0.99250484
• 摩尔折射率: 85.3071 cm^3
• 极化性: 33.386597 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 1.29
• LOG S: -2.45
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2