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

• ChemBase编号: 368979
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O/c1-3-16-5-4-6-19(13-16)22-20(25)9-12-24-10-7-17(8-11-24)18-14-21-23(2)15-18/h4-7,13-15H,3,8-12H2,1-2H3,(H,22,25)
• InChIKey: KGYAHEXRSJMXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17542413
• LogD (pH = 7.4): 1.94765
• Log P: 2.8855681
• 摩尔折射率: 115.0766 cm^3
• 极化性: 38.661983 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.15
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6