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

• ChemBase编号: 794240
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-6-18-17(15-20-21-18)19(24)23-11-9-22(10-12-23)13-14-25-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H,20,21)
• InChIKey: BEPGLQPHUSQIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2944154
• LogD (pH = 7.4): 2.290485
• Log P: 2.3430662
• 摩尔折射率: 99.0389 cm^3
• 极化性: 37.538715 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7