3-ethyl-5-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 482026
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(C(=O)NCc2c3n(nc2)cccc3)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C15H16N4O2/c1-3-12-14(10(2)21-18-12)15(20)16-8-11-9-17-19-7-5-4-6-13(11)19/h4-7,9H,3,8H2,1-2H3,(H,16,20)
• InChIKey: PRGXJKFIPAXZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6979212
• LogD (pH = 7.4): 1.6979837
• Log P: 1.6979852
• 摩尔折射率: 90.3757 cm^3
• 极化性: 29.58345 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.93
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4