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

• ChemBase编号: 774166
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cccc(c1)n1cccn1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-17-7-3-4-10-21(17)24-13-14-25(18(2)16-24)22(27)19-8-5-9-20(15-19)26-12-6-11-23-26/h3-12,15,18H,13-14,16H2,1-2H3
• InChIKey: QMFKIDHZGIKQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.016781
• LogD (pH = 7.4): 4.0251846
• Log P: 4.025293
• 摩尔折射率: 109.3001 cm^3
• 极化性: 41.22917 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.49
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3