(2R)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-hydroxy-2-phenylacetamide

• ChemBase编号: 647606
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](c1ccccc1)O)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-20(16-7-3-1-4-8-16)21(27)22-14-17-13-19-15-24(11-12-25(19)23-17)18-9-5-2-6-10-18/h1,3-4,7-8,13,18,20,26H,2,5-6,9-12,14-15H2,(H,22,27)/t20-/m1/s1
• InChIKey: LQXIVMBCOMFDOG-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.366078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15821788
• LogD (pH = 7.4): 1.5507497
• Log P: 2.0355177
• 摩尔折射率: 115.8819 cm^3
• 极化性: 40.633324 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5