5-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 442311
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)c1nc2n(c1)c(ccc2)C)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C22H23N5O/c1-14-8-5-6-10-20(14)27-17(4)18(12-23-27)16(3)24-22(28)19-13-26-15(2)9-7-11-21(26)25-19/h5-13,16H,1-4H3,(H,24,28)
• InChIKey: XABMHKUARZKNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 5-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.656746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.353963
• LogD (pH = 7.4): 3.3590612
• Log P: 3.3591268
• 摩尔折射率: 112.2732 cm^3
• 极化性: 41.771233 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.81
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4