N,6-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 457397
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C21H21N5O/c1-15-5-4-6-18(9-15)26-13-17(10-22-26)12-24(3)21(27)19-14-25-11-16(2)7-8-20(25)23-19/h4-11,13-14H,12H2,1-3H3
• InChIKey: FCGUYPFYLITKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,6-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2715874
• LogD (pH = 7.4): 3.280413
• Log P: 3.2805266
• 摩尔折射率: 107.4929 cm^3
• 极化性: 40.00639 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4