4-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 485716
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(nn(c1)CC)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C20H28N4O2/c1-6-23-13-16(15(2)21-23)19(25)22-11-12-24(20(3,4)14-22)17-9-7-8-10-18(17)26-5/h7-10,13H,6,11-12,14H2,1-5H3
• InChIKey: JIXOQDHKYLYKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(1-ethyl-3-methylpyrazole-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4646246
• LogD (pH = 7.4): 2.464992
• Log P: 2.4649966
• 摩尔折射率: 115.2421 cm^3
• 极化性: 38.914696 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4