2-{3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 645260
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H20N4O2/c22-6-5-12-7-18-16-15(8-19-21(16)9-12)17(23)20-10-13-3-1-2-4-14(13)11-20/h1-2,7-9,13-14,22H,3-6,10-11H2/t13-,14+
• InChIKey: RHRIWROIOLUHNF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-{3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.726029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67150605
• LogD (pH = 7.4): 0.6715093
• Log P: 0.6715094
• 摩尔折射率: 99.2169 cm^3
• 极化性: 32.508175 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.6
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3