1-(2-ethoxyethyl)-4-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperazine

• ChemBase编号: 818106
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-3-25-14-13-22-9-11-23(12-10-22)19(24)17-15-18(21(2)20-17)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: ZUOWPGWIFIGRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-ethoxyethyl)-4-(1-methyl-5-phenylpyrazole-3-carbonyl)piperazine
• 别名: 1-(2-ethoxyethyl)-4-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6813138
• LogD (pH = 7.4): 1.7457979
• Log P: 1.8091271
• 摩尔折射率: 110.3171 cm^3
• 极化性: 38.906303 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6