3-{5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 641930
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C2)C1CCCCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c22-11-8-18-17(23)7-6-14-12-16-13-20(9-10-21(16)19-14)15-4-2-1-3-5-15/h12,15,22H,1-11,13H2,(H,18,23)
• InChIKey: CMLISQLVTSOUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-{5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.089343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6297151
• LogD (pH = 7.4): 0.08186498
• Log P: 0.5731137
• 摩尔折射率: 100.9228 cm^3
• 极化性: 34.739075 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6