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

• ChemBase编号: 395296
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC)C
• InChI: InChI=1S/C20H28N4O2/c1-6-15-13-17(22(4)21-15)19(25)23-11-12-24(20(2,3)14-23)16-9-7-8-10-18(16)26-5/h7-10,13H,6,11-12,14H2,1-5H3
• InChIKey: BBDABZKDFUCGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3-ethyl-1-methyl-1H-pyrazol-5-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): 2.7283943
• LogD (pH = 7.4): 2.7287214
• Log P: 2.7287257
• 摩尔折射率: 114.9979 cm^3
• 极化性: 38.915966 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: 1.42
• LOG S: -3.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4