N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 564682
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12n(c(cn1)CC(=O)NCc1n(nc(c1)C)C)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H19N5O/c1-11-5-4-6-21-14(10-18-16(11)21)8-15(22)17-9-13-7-12(2)19-20(13)3/h4-7,10H,8-9H2,1-3H3,(H,17,22)
• InChIKey: LKDGSSALAAFRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.144645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34399718
• LogD (pH = 7.4): 0.39984235
• Log P: 0.45115814
• 摩尔折射率: 96.8666 cm^3
• 极化性: 31.707344 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: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.68
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4