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

• ChemBase编号: 858046
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1Cc2c([nH]cn2)CC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C20H20N4O2/c25-19(23-8-7-16-17(10-23)22-12-21-16)11-24-9-15(20(26)13-5-6-13)14-3-1-2-4-18(14)24/h1-4,9,12-13H,5-8,10-11H2,(H,21,22)
• InChIKey: RDRGNKMBKOYXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: cyclopropyl{1-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-1H-indol-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 12.444821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63888663
• LogD (pH = 7.4): 1.1535128
• Log P: 1.1701835
• 摩尔折射率: 97.8861 cm^3
• 极化性: 38.316257 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4