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

• ChemBase编号: 451540
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)CC)C1=CCN(CCC(=O)N(c2ccccc2)C)CC1
• Canonical SMILES: CCn1ncc(c1)C1=CCN(CC1)CCC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-3-24-16-18(15-21-24)17-9-12-23(13-10-17)14-11-20(25)22(2)19-7-5-4-6-8-19/h4-9,15-16H,3,10-14H2,1-2H3
• InChIKey: NGDYHVCQKJZZQB-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-methyl-N-phenylpropanamide
• IUPAC传统名: 3-[4-(1-ethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-methyl-N-phenylpropanamide
• 别名: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-methyl-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 19.868208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59491557
• LogD (pH = 7.4): 1.1750561
• Log P: 2.148452
• 摩尔折射率: 113.2989 cm^3
• 极化性: 38.74029 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6