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

• ChemBase编号: 827727
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1)nccc2
• InChI: InChI=1S/C24H26N6O/c1-2-5-22-27-21-6-3-13-25-23(21)30(22)20-11-16-28(17-12-20)24(31)18-7-9-19(10-8-18)29-15-4-14-26-29/h3-4,6-10,13-15,20H,2,5,11-12,16-17H2,1H3
• InChIKey: XRJUCQPDJUMYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-[4-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-propyl-3-{1-[4-(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): 3.0937796
• LogD (pH = 7.4): 3.094819
• Log P: 3.0948324
• 摩尔折射率: 120.084 cm^3
• 极化性: 46.52223 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: 2.8
• LOG S: -6.32
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3