5-methyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 485832
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(C)cccc2)n(nc(c1)C(C)C)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1cc(nn1C)C(C)C)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)16-10-18(22(5)21-16)20(26)23-12-19(25)24(11-15(23)4)17-9-7-6-8-14(17)3/h6-10,13,15H,11-12H2,1-5H3
• InChIKey: RIZYADRLVOMXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-isopropyl-2-methylpyrazole-3-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.277048
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.528742
• LogD (pH = 7.4): 2.5288136
• Log P: 2.5288146
• 摩尔折射率: 112.4724 cm^3
• 极化性: 38.221336 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3