2-(morpholin-4-yl)-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzonitrile

• ChemBase编号: 452486
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2n(c3cc(c(N4CCOCC4)cc3)C#N)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N#Cc1cc(ccc1N1CCOCC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7O/c21-13-15-11-16(1-2-19(15)25-7-9-28-10-8-25)26-5-4-23-20(26)18-12-17-14-22-3-6-27(17)24-18/h1-2,4-5,11-12,22H,3,6-10,14H2
• InChIKey: SPGYAPPBAZNRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzonitrile
• IUPAC传统名: 2-(morpholin-4-yl)-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)benzonitrile
• 别名: 2-(4-morpholinyl)-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70506775
• LogD (pH = 7.4): 1.0604335
• Log P: 1.6273556
• 摩尔折射率: 138.0206 cm^3
• 极化性: 41.033157 Å^3
• 极化表面积: 83.93 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.58
• 极化表面积: 83.93 Å^2
• 可自由旋转的化学键: 3