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

• ChemBase编号: 352388
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)[nH]nc(c1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]nc(c1)C)c1ccccc1C
• InChI: InChI=1S/C17H22N4O/c1-12-6-4-5-7-16(12)20-8-9-21(14(3)11-20)17(22)15-10-13(2)18-19-15/h4-7,10,14H,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: KPKTXXNWDRFCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.841753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.286395
• LogD (pH = 7.4): 2.293391
• Log P: 2.2950296
• 摩尔折射率: 89.0948 cm^3
• 极化性: 32.715603 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2