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

• ChemBase编号: 628975
• 分子式: C29H28N6O
• 平均质量: 476.57222
• 单一同位素质量: 476.23245955
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)c2cc(n[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2
• InChI: InChI=1S/C29H28N6O/c1-20-8-5-6-11-22(20)18-27-31-24-12-7-15-30-28(24)35(27)23-13-16-34(17-14-23)29(36)26-19-25(32-33-26)21-9-3-2-4-10-21/h2-12,15,19,23H,13-14,16-18H2,1H3,(H,32,33)
• InChIKey: SHRSMVOETKQJCU-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-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 2-(2-methylbenzyl)-3-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.376971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4683247
• LogD (pH = 7.4): 4.464481
• Log P: 4.468931
• 摩尔折射率: 140.5866 cm^3
• 极化性: 54.91481 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -7.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5