2-methyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)piperazine

• ChemBase编号: 751892
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-5-10-24-17(4)19(13-21-24)20(25)23-12-11-22(14-16(23)3)18-8-6-15(2)7-9-18/h6-9,13,16H,5,10-12,14H2,1-4H3
• InChIKey: FLANOULPNKIWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(4-methylphenyl)piperazine
• 别名: 2-methyl-4-(4-methylphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4322522
• LogD (pH = 7.4): 3.4460475
• Log P: 3.4462261
• 摩尔折射率: 114.2641 cm^3
• 极化性: 38.15806 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4