2-(4-{1-[2-(benzenesulfonyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase编号: 574407
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: S(=O)(=O)(CCN1CC=C(c2cn(nc2)c2ncccc2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C21H22N4O2S/c26-28(27,20-6-2-1-3-7-20)15-14-24-12-9-18(10-13-24)19-16-23-25(17-19)21-8-4-5-11-22-21/h1-9,11,16-17H,10,12-15H2
• InChIKey: FYOKHQFQBMJJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(benzenesulfonyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine
• IUPAC传统名: 2-(4-{1-[2-(benzenesulfonyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)pyridine
• 别名: 2-(4-{1-[2-(phenylsulfonyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

理论计算性质

JChem

• Acid pKa: 19.205183
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9825709
• LogD (pH = 7.4): 2.5900052
• Log P: 2.607242
• 摩尔折射率: 111.584 cm^3
• 极化性: 43.088238 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.52
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6