N,6-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 552167
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H17N5OS/c1-12-5-6-17-19-15(11-23(17)9-12)18(24)22(2)10-13-8-14(21-20-13)16-4-3-7-25-16/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: ZTYACJDEVXLXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,6-dimethyl-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): 2.7067633
• LogD (pH = 7.4): 2.7155797
• Log P: 2.7156956
• 摩尔折射率: 99.309 cm^3
• 极化性: 37.587326 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: 2.05
• LOG S: -3.51
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4