(2S)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-hydroxy-3-phenylpropanamide

• ChemBase编号: 563066
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)[C@H](Cc1ccccc1)O)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-21(13-17-7-3-1-4-8-17)22(28)23-15-18-14-20-16-25(11-12-26(20)24-18)19-9-5-2-6-10-19/h1,3-4,7-8,14,19,21,27H,2,5-6,9-13,15-16H2,(H,23,28)/t21-/m0/s1
• InChIKey: YQZXGKGYCKGALK-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13044325
• LogD (pH = 7.4): 1.839414
• Log P: 2.324179
• 摩尔折射率: 120.6369 cm^3
• 极化性: 42.47979 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: 2.23
• LOG S: -3.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6