N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 505022
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)Cc1n2c(nc1)c(ccc2)C)C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-15-8-7-11-26-19(13-23-22(15)26)12-21(28)25-16(2)20-14-24-27(17(20)3)18-9-5-4-6-10-18/h4-11,13-14,16H,12H2,1-3H3,(H,25,28)
• InChIKey: DGXIHGGYIHSJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.27307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8794806
• LogD (pH = 7.4): 2.6225755
• Log P: 2.6738818
• 摩尔折射率: 111.4244 cm^3
• 极化性: 42.058388 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5