1-[2-(piperazine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 706529
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CCNCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCNCC1
• InChI: InChI=1S/C14H21N5O2/c1-11(20)18-5-2-6-19-12(10-18)9-13(16-19)14(21)17-7-3-15-4-8-17/h9,15H,2-8,10H2,1H3
• InChIKey: NOKRKOVFXZAIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(piperazine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-acetyl-2-(piperazin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7481956
• LogD (pH = 7.4): -2.0343175
• Log P: -1.4742527
• 摩尔折射率: 89.8044 cm^3
• 极化性: 29.71796 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -2.91
• LOG S: -0.15
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1