1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 720095
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)Cn2nccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)Cn1cccn1)nccc2
• InChI: InChI=1S/C19H24N6O/c1-2-5-17-22-16-6-3-9-20-19(16)25(17)15-7-12-23(13-8-15)18(26)14-24-11-4-10-21-24/h3-4,6,9-11,15H,2,5,7-8,12-14H2,1H3
• InChIKey: TXHUTXLTQFEMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: 2-propyl-3-[1-(1H-pyrazol-1-ylacetyl)-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): 1.2561665
• LogD (pH = 7.4): 1.2572603
• Log P: 1.2572743
• 摩尔折射率: 109.4541 cm^3
• 极化性: 38.308285 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3