5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 413602
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)CN1[C@H]3C[C@H](C1)CC3)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H25N5O2/c27-20(14-25-12-15-6-7-17(25)10-15)24-8-9-26-18(13-24)11-19(23-26)21(28)22-16-4-2-1-3-5-16/h1-5,11,15,17H,6-10,12-14H2,(H,22,28)/t15-,17-/m1/s1
• InChIKey: LLBCQHJBMZGGOH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0354682
• LogD (pH = 7.4): 0.73417765
• Log P: 1.4886799
• 摩尔折射率: 118.8265 cm^3
• 极化性: 40.567554 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.74
• LOG S: -3.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4