1-[(4-ethoxyphenyl)methyl]-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 562278
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CCN(Cc3ccc(cc3)OCC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-5-17-14-19(22-21-17)20(25)24-12-10-23(11-13-24)15-16-6-8-18(9-7-16)26-4-2/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,21,22)
• InChIKey: HHIFGULNELPYGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5437193
• LogD (pH = 7.4): 2.4942107
• Log P: 2.5426273
• 摩尔折射率: 104.1886 cm^3
• 极化性: 39.37597 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: 1.76
• LOG S: -3.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7