1-(2-ethoxyphenyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 747895
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCN(c3c(OCC)cccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)c1ccccc1OCC
• InChI: InChI=1S/C19H26N4O2/c1-3-7-15-14-16(21-20-15)19(24)23-12-10-22(11-13-23)17-8-5-6-9-18(17)25-4-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,20,21)
• InChIKey: HULKOLJJZCFONC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7089114
• LogD (pH = 7.4): 2.7074533
• Log P: 2.7092745
• 摩尔折射率: 100.0745 cm^3
• 极化性: 37.156517 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6