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

• ChemBase编号: 641781
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H20FN5/c1-13-16-10-15(22)2-3-17(16)26-19(13)11-27-9-6-18-20(25-12-24-18)21(27)14-4-7-23-8-5-14/h2-5,7-8,10,12,21,26H,6,9,11H2,1H3,(H,24,25)
• InChIKey: JOLBCBJZAOXJLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8447313
• LogD (pH = 7.4): 2.6747766
• Log P: 2.7269492
• 摩尔折射率: 103.366 cm^3
• 极化性: 40.124756 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.47
• LOG S: -0.78
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3