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

• ChemBase编号: 308888
• 分子式: C8H13N3
• 平均质量: 151.20892
• 单一同位素质量: 151.11094743
• SMILES: n12nc(cc1CNCCC2)C
• Canonical SMILES: Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C8H13N3/c1-7-5-8-6-9-3-2-4-11(8)10-7/h5,9H,2-4,6H2,1H3
• InChIKey: OJZBMSBCDUGTHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1210129-96-6
• MDL号: MFCD12198499

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0074167
• LogD (pH = 7.4): -1.3935317
• Log P: -0.10073921
• 摩尔折射率: 55.5748 cm^3
• 极化性: 16.974913 Å^3
• 极化表面积: 29.85 Å^2