5-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 461435
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12n(nc(c1)C#N)CCN(C(=O)Cn1c(ncc1)c1ccccc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H16N6O/c19-11-15-10-16-12-22(8-9-24(16)21-15)17(25)13-23-7-6-20-18(23)14-4-2-1-3-5-14/h1-7,10H,8-9,12-13H2
• InChIKey: IYGLFURRILDTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-[2-(2-phenylimidazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80201334
• LogD (pH = 7.4): 1.3456869
• Log P: 1.3643708
• 摩尔折射率: 113.4854 cm^3
• 极化性: 35.332886 Å^3
• 极化表面积: 79.74 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: 0
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3