3-[4-(1-ethyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(2-ethylphenyl)propanamide

• ChemBase编号: 670903
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cn(nc1)CC)C1=CCN(CCC(=O)Nc2c(CC)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)C1=CCN(CC1)CCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C21H28N4O/c1-3-17-7-5-6-8-20(17)23-21(26)11-14-24-12-9-18(10-13-24)19-15-22-25(4-2)16-19/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,23,26)
• InChIKey: NGSSGKRDVNYOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(2-ethylphenyl)propanamide
• IUPAC传统名: N-(2-ethylphenyl)-3-[4-(1-ethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• 别名: N-(2-ethylphenyl)-3-[4-(1-ethyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.228938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5400096
• LogD (pH = 7.4): 2.312633
• Log P: 3.242376
• 摩尔折射率: 119.8252 cm^3
• 极化性: 40.5065 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7