2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase编号: 649102
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H26N4O/c26-21(15-24-13-17-6-7-19(24)11-17)23-8-9-25-20(14-23)12-18(22-25)10-16-4-2-1-3-5-16/h1-5,12,17,19H,6-11,13-15H2/t17-,19+/m1/s1
• InChIKey: KGVFFCAWPMCUCD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 5-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5889706
• LogD (pH = 7.4): 1.183533
• Log P: 1.9766548
• 摩尔折射率: 112.9784 cm^3
• 极化性: 39.293186 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4