1-(2-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-3-carbonyl)piperazine

• ChemBase编号: 355528
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(CN(C(=O)c2n[nH]cc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H22N4O2/c1-17(2)12-20(16(22)13-8-9-18-19-13)10-11-21(17)14-6-4-5-7-15(14)23-3/h4-9H,10-12H2,1-3H3,(H,18,19)
• InChIKey: XVDHAMWMXBIOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-3-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.308475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.238747
• LogD (pH = 7.4): 2.238458
• Log P: 2.2389927
• 摩尔折射率: 90.314 cm^3
• 极化性: 33.561077 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3