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

• ChemBase编号: 854997
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-6-16-15-18(21-20-16)19(24)23-11-9-22(10-12-23)13-14-25-17-7-4-3-5-8-17/h3-5,7-8,15H,2,6,9-14H2,1H3,(H,20,21)
• InChIKey: BUPCNYXTMBMIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.767019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1996349
• LogD (pH = 7.4): 2.2068293
• Log P: 2.2630672
• 摩尔折射率: 98.9164 cm^3
• 极化性: 37.54013 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: 1.59
• LOG S: -3.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7