5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 309191
• 分子式: C7H11N3
• 平均质量: 137.18234
• 单一同位素质量: 137.09529737
• SMILES: n12c(cnc1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)cnc2
• InChI: InChI=1S/C7H11N3/c1-2-8-4-7-5-9-6-10(7)3-1/h5-6,8H,1-4H2
• InChIKey: ROBUFWGBHVMREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

登记号

• CAS号: 951627-04-6
• MDL号: MFCD09832131

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.5193985
• LogD (pH = 7.4): -1.9034203
• Log P: -0.5547634
• 摩尔折射率: 39.9314 cm^3
• 极化性: 15.219633 Å^3
• 极化表面积: 29.85 Å^2