5-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 539928
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N5O2/c23-17(15-11-20-24-16(15)12-4-2-1-3-5-12)19-9-13-8-14-10-18-6-7-22(14)21-13/h1-5,8,11,18H,6-7,9-10H2,(H,19,23)
• InChIKey: IKSRGHUDCBHPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide
• 别名: 5-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.66505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5749606
• LogD (pH = 7.4): 0.09336298
• Log P: 0.51996416
• 摩尔折射率: 100.6391 cm^3
• 极化性: 34.587612 Å^3
• 极化表面积: 84.98 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: 2
• Log P: -0.28
• LOG S: -2.63
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4