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

• ChemBase编号: 535968
• 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(Cc3ccc(cc3)C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-6-8-18(9-7-16)14-26-10-11-27(15-21(26)28)23(29)20-13-24-25-22(20)19-5-3-4-17(2)12-19/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: JVDSYOGKTWVXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.754972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3066528
• LogD (pH = 7.4): 3.3064911
• Log P: 3.3066816
• 摩尔折射率: 113.8076 cm^3
• 极化性: 43.737625 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4