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

• ChemBase编号: 632742
• 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)NCc2ccc(cc2)C)CC1
• Canonical SMILES: CCn1ncc(c1)C1=CCN(CC1)CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O/c1-3-25-16-20(15-23-25)19-8-11-24(12-9-19)13-10-21(26)22-14-18-6-4-17(2)5-7-18/h4-8,15-16H,3,9-14H2,1-2H3,(H,22,26)
• InChIKey: JVEOHZMVAFVRDH-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-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[4-(1-ethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.56452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27578658
• LogD (pH = 7.4): 1.4905725
• Log P: 2.504712
• 摩尔折射率: 118.2784 cm^3
• 极化性: 40.51552 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: 2.98
• LOG S: -4.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7