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

• ChemBase编号: 366258
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(n2ncnc2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncn1)N1CCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(25-7-1-2-8-25)19-11-18-13-24(9-10-26(18)23-19)12-16-3-5-17(6-4-16)27-15-21-14-22-27/h3-6,11,14-15H,1-2,7-10,12-13H2
• InChIKey: KXLYZICGFJENDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78253496
• LogD (pH = 7.4): 1.2918527
• Log P: 1.304391
• 摩尔折射率: 119.6018 cm^3
• 极化性: 40.48357 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4