4-(2-methoxyphenyl)-2-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 545011
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O2/c1-4-11-23-17(9-10-20-23)19(24)22-13-12-21(14-15(22)2)16-7-5-6-8-18(16)25-3/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: JUOFQENXXZCSCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4952013
• LogD (pH = 7.4): 2.4955688
• Log P: 2.4955733
• 摩尔折射率: 110.4139 cm^3
• 极化性: 37.156345 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5