N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 385846
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C17H21N5O2/c1-11-6-8-22-15(9-11)19-12(2)16(22)17(23)20-13(10-24-4)14-5-7-18-21(14)3/h5-9,13H,10H2,1-4H3,(H,20,23)
• InChIKey: PXKWNTLTSIIUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.092731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4113507
• LogD (pH = 7.4): 0.48278806
• Log P: 0.48378432
• 摩尔折射率: 103.5289 cm^3
• 极化性: 34.057076 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.86
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5