4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 308889
• 分子式: C8H10N4
• 平均质量: 162.1918
• 单一同位素质量: 162.09054634
• SMILES: n1n2c(cc1C#N)CNCCC2
• Canonical SMILES: N#Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C8H10N4/c9-5-7-4-8-6-10-2-1-3-12(8)11-7/h4,10H,1-3,6H2
• InChIKey: YQICKJMTEQUZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

登记号

• CAS号: 1209685-62-0
• MDL号: MFCD12198500

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7996752
• LogD (pH = 7.4): -1.1285913
• Log P: 0.009837137
• 摩尔折射率: 56.3329 cm^3
• 极化性: 17.060862 Å^3
• 极化表面积: 53.64 Å^2