N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 655007
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C17H15N5OS/c1-21(10-12-9-13(20-19-12)15-5-4-8-24-15)17(23)14-11-22-7-3-2-6-16(22)18-14/h2-9,11H,10H2,1H3,(H,19,20)
• InChIKey: ZPXQJVHEVCRKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1977613
• LogD (pH = 7.4): 2.2022147
• Log P: 2.202274
• 摩尔折射率: 94.2678 cm^3
• 极化性: 35.82526 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: 1.59
• LOG S: -3.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4