N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 632316
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2n(c1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N5O2/c1-13-15(14(2)21(3)20-13)11-23(9-10-25-4)18(24)16-12-22-8-6-5-7-17(22)19-16/h5-8,12H,9-11H2,1-4H3
• InChIKey: ABDNZVVPYXXBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87313294
• LogD (pH = 7.4): 0.87959856
• Log P: 0.87968135
• 摩尔折射率: 108.7369 cm^3
• 极化性: 35.888172 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6