4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 378735
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)c2c(n3nccc3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCC(CC1)n1c(nc2c1nccc2)C(C)C
• InChI: InChI=1S/C24H26N6O/c1-17(2)22-27-20-8-5-12-25-23(20)30(22)18-10-15-28(16-11-18)24(31)19-7-3-4-9-21(19)29-14-6-13-26-29/h3-9,12-14,17-18H,10-11,15-16H2,1-2H3
• InChIKey: AIAIPHQLYGAWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}-1-[2-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-isopropyl-3-{1-[2-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1923864
• LogD (pH = 7.4): 3.193239
• Log P: 3.19325
• 摩尔折射率: 120.0575 cm^3
• 极化性: 46.52744 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.7
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3