4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}quinoline

• ChemBase编号: 377637
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(c2c3c(ncc2)cccc3)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H27N5/c1-3-10-26-17(2)18(15-23-26)16-24-11-13-25(14-12-24)21-8-9-22-20-7-5-4-6-19(20)21/h4-9,15H,3,10-14,16H2,1-2H3
• InChIKey: OATZISASXMSRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 4-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}quinoline
• 别名: 4-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.058428183
• LogD (pH = 7.4): 2.3393958
• Log P: 3.3172889
• 摩尔折射率: 118.3963 cm^3
• 极化性: 41.734367 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.42
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5