3-[4-(1-ethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase编号: 315470
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C17H27N5O/c1-2-22-15(3-6-18-22)17(23)21-11-9-20(10-12-21)16-13-19-7-4-14(16)5-8-19/h3,6,14,16H,2,4-5,7-13H2,1H3
• InChIKey: WJBSAJKQSRDZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(2-ethylpyrazole-3-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4715571
• LogD (pH = 7.4): -1.7291317
• Log P: 0.19867596
• 摩尔折射率: 102.4797 cm^3
• 极化性: 34.70712 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.25
• LOG S: -1.76
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3