N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 641003
• 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(CC(=O)NC(c2c(ccc(c2)C)C)C)CC1
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-6-16(2)20(11-15)17(3)23-21(26)14-25-9-7-18(8-10-25)19-12-22-24(4)13-19/h5-7,11-13,17H,8-10,14H2,1-4H3,(H,23,26)
• InChIKey: NZJXYMCNZVSWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.338751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5690137
• LogD (pH = 7.4): 2.7530823
• Log P: 2.8408878
• 摩尔折射率: 118.2904 cm^3
• 极化性: 40.4366 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5