N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 387679
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-25-19(10-11-22-25)18(14-28-2)24-21(27)16-8-9-20-23-17(13-26(20)12-16)15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,24,27)
• InChIKey: WMONHYCDNRIYEO-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-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.284948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7622769
• LogD (pH = 7.4): 1.9490331
• Log P: 1.9520674
• 摩尔折射率: 118.7829 cm^3
• 极化性: 41.445366 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.66
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6