4-(2-ethoxyphenyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 760069
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCN(c2c(OCC)cccc2)CC1)Nc1cn(nc1)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-24-16-7-5-4-6-15(16)21-8-10-22(11-9-21)17(23)19-14-12-18-20(2)13-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,23)
• InChIKey: FEUMIGCTWRCRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethoxyphenyl)-N-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(2-ethoxyphenyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3067665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6897615
• LogD (pH = 7.4): 1.6899452
• Log P: 1.6899993
• 摩尔折射率: 106.0549 cm^3
• 极化性: 34.820312 Å^3
• 极化表面积: 62.63 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: 1.04
• LOG S: -2.49
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4