2-methyl-4-(2-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 664864
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(cc1)c1cc[nH]n1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-16-5-3-4-6-21(16)25-13-14-26(17(2)15-25)22(27)19-9-7-18(8-10-19)20-11-12-23-24-20/h3-12,17H,13-15H2,1-2H3,(H,23,24)
• InChIKey: VXEMUFNNBNXULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.268131
• LogD (pH = 7.4): 4.2766247
• Log P: 4.2767344
• 摩尔折射率: 109.39 cm^3
• 极化性: 41.922558 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3