5-{5-acetyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 591698
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1nn2c(c1)CN(CC2)C(=O)C
• InChI: InChI=1S/C17H19N7O2/c1-12(25)21-5-6-24-15(10-21)8-16(20-24)17(26)22-3-2-4-23-14(11-22)7-13(9-18)19-23/h7-8H,2-6,10-11H2,1H3
• InChIKey: VTWRSVHNFXRXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-acetyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{5-acetyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(5-acetyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79557025
• LogD (pH = 7.4): -0.7955685
• Log P: -0.79556847
• 摩尔折射率: 115.8231 cm^3
• 极化性: 34.636528 Å^3
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.69
• LOG S: -1.91
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 1