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

• ChemBase编号: 794942
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2n(c3cc(c(N4CCCC4)cc3)C#N)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7/c21-13-15-11-16(3-4-19(15)25-7-1-2-8-25)26-9-6-23-20(26)18-12-17-14-22-5-10-27(17)24-18/h3-4,6,9,11-12,22H,1-2,5,7-8,10,14H2
• InChIKey: DEXHIEWSTXGZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC传统名: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-2-(pyrrolidin-1-yl)benzonitrile
• 别名: 2-(1-pyrrolidinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08325922
• LogD (pH = 7.4): 1.6847
• Log P: 2.2516534
• 摩尔折射率: 136.4871 cm^3
• 极化性: 40.348137 Å^3
• 极化表面积: 74.7 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: 1.15
• LOG S: -2.06
• 极化表面积: 74.7 Å^2
• 可自由旋转的化学键: 3