4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 375233
• 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)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-6-15-14(2)18(22-21-15)19(25)23-11-12-24(20(3,4)13-23)16-9-7-8-10-17(16)26-5/h7-10H,6,11-13H2,1-5H3,(H,21,22)
• InChIKey: XWFQAIHOUSNRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 11.700017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1181202
• LogD (pH = 7.4): 3.1184454
• Log P: 3.118471
• 摩尔折射率: 104.8231 cm^3
• 极化性: 38.919727 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4