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

• ChemBase编号: 522702
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1c([nH]c3c1cccc3F)C)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H19FN6O/c1-11-14(13-3-2-4-15(21)19(13)24-11)7-18(28)27-6-5-16-17(10-27)26-20(25-16)12-8-22-23-9-12/h2-4,8-9,24H,5-7,10H2,1H3,(H,22,23)(H,25,26)
• InChIKey: KOPMFYPEPLDZET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113474
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3303505
• LogD (pH = 7.4): 1.4383894
• Log P: 1.4400463
• 摩尔折射率: 114.5655 cm^3
• 极化性: 40.121235 Å^3
• 极化表面积: 93.46 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: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 3