5-(5-hydroxypyrazine-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 773389
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncc(nc1)O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H16N6O3/c25-16-10-19-15(9-20-16)18(27)23-6-7-24-13(11-23)8-14(22-24)17(26)21-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,20,25)(H,21,26)
• InChIKey: XNQVDHNBVMEGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-hydroxypyrazine-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-hydroxypyrazine-2-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-hydroxypyrazin-2-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.689259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89115226
• LogD (pH = 7.4): 0.88898784
• Log P: 0.8911804
• 摩尔折射率: 109.1244 cm^3
• 极化性: 35.87719 Å^3
• 极化表面积: 113.24 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.53
• 极化表面积: 113.24 Å^2