2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 337402
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nn2c(c1)CN(Cc1ncc[nH]1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ncc[nH]1)N1CCCC1
• InChI: InChI=1S/C15H20N6O/c22-15(20-5-1-2-6-20)13-9-12-10-19(7-8-21(12)18-13)11-14-16-3-4-17-14/h3-4,9H,1-2,5-8,10-11H2,(H,16,17)
• InChIKey: CJQLYQRASGXUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-imidazole
• 别名: 5-(1H-imidazol-2-ylmethyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.618155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7782215
• LogD (pH = 7.4): -0.16565612
• Log P: -0.14021142
• 摩尔折射率: 94.3478 cm^3
• 极化性: 31.131329 Å^3
• 极化表面积: 70.05 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: -0.54
• LOG S: -2.24
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3