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

• ChemBase编号: 363170
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12n(c(cn1)CC(=O)NCc1c(c3sccc3)[nH]nc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C18H17N5OS/c1-12-4-2-6-23-14(11-20-18(12)23)8-16(24)19-9-13-10-21-22-17(13)15-5-3-7-25-15/h2-7,10-11H,8-9H2,1H3,(H,19,24)(H,21,22)
• InChIKey: KZHKPRNIUIEEPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.562795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82609725
• LogD (pH = 7.4): 1.5662748
• Log P: 1.6204853
• 摩尔折射率: 99.0852 cm^3
• 极化性: 37.781494 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5