2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 513741
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H26N4O2/c25-19(11-16-10-14-3-4-15(16)9-14)23-7-8-24-17(13-23)12-18(21-24)20(26)22-5-1-2-6-22/h3-4,12,14-16H,1-2,5-11,13H2/t14-,15+,16+/m1/s1
• InChIKey: LRDCISUWTPKGBO-PMPSAXMXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-2-(pyrrolidin-1-ylcarbonyl)-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): 1.0134376
• LogD (pH = 7.4): 1.013439
• Log P: 1.013439
• 摩尔折射率: 111.3125 cm^3
• 极化性: 37.51103 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3