1-[(4-methoxyphenyl)methyl]-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 643578
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)11-17-12-19(23(3)22-17)21(27)25-10-9-24(20(26)14-25)13-16-5-7-18(28-4)8-6-16/h5-8,12,15H,9-11,13-14H2,1-4H3
• InChIKey: PZMAVIDQCLCAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-2-one
• 别名: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6961796
• LogD (pH = 7.4): 1.6962619
• Log P: 1.696263
• 摩尔折射率: 118.8857 cm^3
• 极化性: 40.836292 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.57
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6