5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 345122
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C20H25N5O3/c26-19(8-10-24-9-4-5-13-28-24)23-11-12-25-17(15-23)14-18(22-25)20(27)21-16-6-2-1-3-7-16/h1-3,6-7,14H,4-5,8-13,15H2,(H,21,27)
• InChIKey: CLHCFYPUIKWKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[3-(1,2-oxazinan-2-yl)propanoyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5484085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94234043
• LogD (pH = 7.4): 0.942971
• Log P: 0.942982
• 摩尔折射率: 117.4669 cm^3
• 极化性: 40.16273 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5