8-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}quinoline

• ChemBase编号: 368378
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1(ncc(c1)C1=CCN(Cc2c3ncccc3ccc2)CC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)C1=CCN(CC1)Cc1cccc2c1nccc2)(C)C
• InChI: InChI=1S/C22H26N4/c1-22(2,3)26-16-20(14-24-26)17-9-12-25(13-10-17)15-19-7-4-6-18-8-5-11-23-21(18)19/h4-9,11,14,16H,10,12-13,15H2,1-3H3
• InChIKey: LSIIICQQFHITJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}quinoline
• IUPAC传统名: 8-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}quinoline
• 别名: 8-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83639383
• LogD (pH = 7.4): 2.587451
• Log P: 3.7143674
• 摩尔折射率: 118.7126 cm^3
• 极化性: 42.399666 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.89
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4