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

• ChemBase编号: 457361
• 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(c3c(C)cccc3)CC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-5-10-23-14-18(17(4)21-23)20(25)24-12-11-22(13-16(24)3)19-9-7-6-8-15(19)2/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: DGCNQUYINGYELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[(3-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): 3.3694468
• LogD (pH = 7.4): 3.3779259
• Log P: 3.378035
• 摩尔折射率: 113.7059 cm^3
• 极化性: 38.157333 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