2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 682100
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)24(21-15)13-19(25)22-10-11-23(20(3,4)14-22)17-8-6-7-9-18(17)26-5/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: PCTJRUUUIJCJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 2.1253946
• LogD (pH = 7.4): 2.1281157
• Log P: 2.1281505
• 摩尔折射率: 114.4716 cm^3
• 极化性: 39.125477 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: 2.99
• LOG S: -4.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4