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

• ChemBase编号: 685676
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)N(c2c(C)cccc2)CC)CC1
• Canonical SMILES: CCN(c1ccccc1C)C(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H28N4O/c1-4-25(20-8-6-5-7-17(20)2)21(26)11-14-24-12-9-18(10-13-24)19-15-22-23(3)16-19/h5-9,15-16H,4,10-14H2,1-3H3
• InChIKey: JZPMSRVMQCKYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.842226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.05100177
• LogD (pH = 7.4): 1.7210737
• Log P: 2.6618733
• 摩尔折射率: 118.3401 cm^3
• 极化性: 40.506588 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: 2.88
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6