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

• ChemBase编号: 850671
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12n(c(CC(=O)N(Cc3cn(nc3)c3ccccc3)C)cn1)cccc2C
• Canonical SMILES: CN(C(=O)Cc1cnc2n1cccc2C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-16-7-6-10-25-19(13-22-21(16)25)11-20(27)24(2)14-17-12-23-26(15-17)18-8-4-3-5-9-18/h3-10,12-13,15H,11,14H2,1-2H3
• InChIKey: JBNLXFMIQSOCQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4871169
• LogD (pH = 7.4): 2.2301245
• Log P: 2.2814214
• 摩尔折射率: 106.7526 cm^3
• 极化性: 40.29463 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5