1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 776053
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-5-16-15(4)18(21-20-16)19(24)23-11-10-22(12-14(23)3)17-9-7-6-8-13(17)2/h6-9,14H,5,10-12H2,1-4H3,(H,20,21)
• InChIKey: PUZVZBBZAFRMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.6875725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5004218
• LogD (pH = 7.4): 3.5088563
• Log P: 3.508987
• 摩尔折射率: 98.7629 cm^3
• 极化性: 36.320663 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: 1.94
• LOG S: -3.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3