4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 692308
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C22H22N4O3/c1-16-7-3-4-8-18(16)25-12-11-24(15-21(25)27)22(28)17-13-23-26(14-17)19-9-5-6-10-20(19)29-2/h3-10,13-14H,11-12,15H2,1-2H3
• InChIKey: GRHVQEXQQQIITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290166
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3176281
• LogD (pH = 7.4): 2.3176332
• Log P: 2.3176332
• 摩尔折射率: 110.3047 cm^3
• 极化性: 41.958397 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4