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

• ChemBase编号: 666008
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: c12n(ncc1CNC(=O)c1noc(c1)c1ccccc1)cccn2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H13N5O2/c23-17(14-9-15(24-21-14)12-5-2-1-3-6-12)19-10-13-11-20-22-8-4-7-18-16(13)22/h1-9,11H,10H2,(H,19,23)
• InChIKey: TUAJNUJQTDJNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7693655
• LogD (pH = 7.4): 1.7693813
• Log P: 1.7693843
• 摩尔折射率: 98.445 cm^3
• 极化性: 33.601254 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.22
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4