4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 506411
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)c1c[nH]nc1)nccc2
• InChI: InChI=1S/C23H24N6O/c1-16-5-2-3-6-17(16)13-21-27-20-7-4-10-24-22(20)29(21)19-8-11-28(12-9-19)23(30)18-14-25-26-15-18/h2-7,10,14-15,19H,8-9,11-13H2,1H3,(H,25,26)
• InChIKey: NMWNYLVVIWPAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 2-(2-methylbenzyl)-3-[1-(1H-pyrazol-4-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.973099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5152898
• LogD (pH = 7.4): 2.514697
• Log P: 2.5158546
• 摩尔折射率: 115.9449 cm^3
• 极化性: 43.928364 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4