4-(1-tert-butyl-1H-pyrazol-4-yl)-1-[(4-methanesulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 705197
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1)C(C)(C)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-20(2,3)23-15-18(13-21-23)17-9-11-22(12-10-17)14-16-5-7-19(8-6-16)26(4,24)25/h5-9,13,15H,10-12,14H2,1-4H3
• InChIKey: FWQNQZGDJQRGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-tert-butyl-1H-pyrazol-4-yl)-1-[(4-methanesulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(1-tert-butylpyrazol-4-yl)-1-[(4-methanesulfonylphenyl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(1-tert-butyl-1H-pyrazol-4-yl)-1-[4-(methylsulfonyl)benzyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8640025
• LogD (pH = 7.4): 2.3840208
• Log P: 2.3970213
• 摩尔折射率: 118.7949 cm^3
• 极化性: 41.66676 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5