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

• ChemBase编号: 696720
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n12c(CC(=O)N3CCC(c4c(cn[nH]4)c4ccccc4)CC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C23H23N5O/c29-22(14-19-15-24-21-8-4-5-11-28(19)21)27-12-9-18(10-13-27)23-20(16-25-26-23)17-6-2-1-3-7-17/h1-8,11,15-16,18H,9-10,12-14H2,(H,25,26)
• InChIKey: CLQJSQXSCLIULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 3-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.345222
• LogD (pH = 7.4): 1.9922624
• Log P: 2.0223544
• 摩尔折射率: 114.3008 cm^3
• 极化性: 44.021034 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.72
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4