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

• ChemBase编号: 392389
• 分子式: C12H10N4O2
• 平均质量: 242.2334
• 单一同位素质量: 242.08037558
• SMILES: n12c(c(cn1)CNC(=O)c1oncc1)cccc2
• Canonical SMILES: O=C(c1ccno1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C12H10N4O2/c17-12(11-4-5-15-18-11)13-7-9-8-14-16-6-2-1-3-10(9)16/h1-6,8H,7H2,(H,13,17)
• InChIKey: QLKLYJIHISBUNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.303624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5864612
• LogD (pH = 7.4): 0.58647025
• Log P: 0.586519
• 摩尔折射率: 75.8851 cm^3
• 极化性: 24.23542 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.34
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3