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

• ChemBase编号: 432687
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cn(nc1)CC)C1=CCN(CCC(=O)Nc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)CCN1CCC(=CC1)c1cnn(c1)CC
• InChI: InChI=1S/C20H26N4O2/c1-3-24-15-17(14-21-24)16-8-11-23(12-9-16)13-10-20(25)22-18-6-4-5-7-19(18)26-2/h4-8,14-15H,3,9-13H2,1-2H3,(H,22,25)
• InChIKey: BDTUIQLTGRZENP-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-methoxyphenyl)propanamide
• IUPAC传统名: 3-[4-(1-ethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methoxyphenyl)propanamide
• 别名: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.452573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49113542
• LogD (pH = 7.4): 1.2828805
• Log P: 2.1267147
• 摩尔折射率: 116.6462 cm^3
• 极化性: 39.409924 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7