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

• ChemBase编号: 572062
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H26N4O/c1-18-7-9-22(10-8-18)25-13-14-27(19(2)16-25)23(28)21-6-3-5-20(15-21)17-26-12-4-11-24-26/h3-12,15,19H,13-14,16-17H2,1-2H3
• InChIKey: UBXFSRWGFZLYDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.077754
• LogD (pH = 7.4): 4.091628
• Log P: 4.091808
• 摩尔折射率: 124.4544 cm^3
• 极化性: 42.302414 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.77