2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase编号: 656431
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(cc(n1)Cc1ccccc1)CN(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)CC2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-12-24(13-17(2)27-16)21(26)15-23-8-9-25-20(14-23)11-19(22-25)10-18-6-4-3-5-7-18/h3-7,11,16-17H,8-10,12-15H2,1-2H3/t16-,17+
• InChIKey: PLFRXGPZVNKDFU-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: 2-benzyl-5-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6291616
• LogD (pH = 7.4): 1.7872922
• Log P: 1.7897313
• 摩尔折射率: 116.3383 cm^3
• 极化性: 40.63356 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4