1-{4-[1-(quinolin-8-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase编号: 852702
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1cccc2c1nccc2)O
• InChI: InChI=1S/C22H26N4O/c1-2-21(27)16-26-15-20(13-24-26)17-8-11-25(12-9-17)14-19-6-3-5-18-7-4-10-23-22(18)19/h3-8,10,13,15,21,27H,2,9,11-12,14,16H2,1H3
• InChIKey: HIGYBHQOUPTBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(quinolin-8-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{4-[1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}butan-2-ol
• 别名: 1-{4-[1-(quinolin-8-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.739234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030020053
• LogD (pH = 7.4): 1.7807816
• Log P: 2.9094033
• 摩尔折射率: 120.1421 cm^3
• 极化性: 42.97242 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.07
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6