1-(cyclopentylmethyl)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 748811
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCN(CC2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-18-8-6-17(7-9-18)19-14-20(23-22-19)21(26)25-12-10-24(11-13-25)15-16-4-2-3-5-16/h6-9,14,16H,2-5,10-13,15H2,1H3,(H,22,23)
• InChIKey: ZLHRCZIERUJSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.441476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5145008
• LogD (pH = 7.4): 2.2611694
• Log P: 2.7206044
• 摩尔折射率: 106.9162 cm^3
• 极化性: 41.928448 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5