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

• ChemBase编号: 819353
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(C)cccc2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C23H24N4O2/c1-15-7-6-9-18(11-15)22-19(12-24-25-22)23(29)26-14-21(28)27(13-17(26)3)20-10-5-4-8-16(20)2/h4-12,17H,13-14H2,1-3H3,(H,24,25)
• InChIKey: WMMGPFRCUMYXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.735015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.656713
• LogD (pH = 7.4): 3.6565425
• Log P: 3.656742
• 摩尔折射率: 113.3914 cm^3
• 极化性: 43.72835 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3